<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-13T11:36:09.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
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                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
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                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
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                        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="1.0463172"
                        xFract="0.06737252"
                        y3="0.60811392"
                        yFract="0.06779238"
                        z3="5.39179993"
                        zFract="0.25018638"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35169452"
                        xFract="0.06895235"
                        y3="2.85197057"
                        yFract="0.31793693"
                        z3="5.51024274"
                        zFract="0.24825674"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64362843"
                        xFract="0.31821575"
                        y3="0.61215932"
                        yFract="0.06824336"
                        z3="5.5104126"
                        zFract="0.24827759"/>
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                        id="a12"
                        x3="4.93391882"
                        xFract="0.31799631"
                        y3="2.86215484"
                        yFract="0.31907227"
                        z3="5.72329799"
                        zFract="0.25083416"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18303866"
                        xFract="0.13894969"
                        y3="1.29787999"
                        yFract="0.14468732"
                        z3="7.51666439"
                        zFract="0.34594086"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.55825664"
                        xFract="0.14779545"
                        y3="3.53246589"
                        yFract="0.39379837"
                        z3="7.69850908"
                        zFract="0.34681455"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80432898"
                        xFract="0.39211288"
                        y3="1.30188879"
                        yFract="0.14513422"
                        z3="7.73301048"
                        zFract="0.34857103"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0915738"
                        xFract="0.39334872"
                        y3="3.52037625"
                        yFract="0.39245062"
                        z3="7.87840727"
                        zFract="0.34800695"/>
                  <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="3.63424483"
                        xFract="0.06763202"
                        y3="5.10831747"
                        yFract="0.56947389"
                        z3="5.69147342"
                        zFract="0.24933253"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91261974"
                        xFract="0.06641691"
                        y3="7.35550136"
                        yFract="0.81998936"
                        z3="5.83988915"
                        zFract="0.24888846"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21953335"
                        xFract="0.31783066"
                        y3="5.10304234"
                        yFract="0.56888582"
                        z3="5.83873877"
                        zFract="0.24882496"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51070073"
                        xFract="0.31875589"
                        y3="7.33395134"
                        yFract="0.81758697"
                        z3="6.03680948"
                        zFract="0.25071237"/>
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                        id="a29"
                        x3="4.78393733"
                        xFract="0.14159102"
                        y3="5.77777078"
                        yFract="0.64410437"
                        z3="7.84355791"
                        zFract="0.34636692"/>
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                        id="a30"
                        x3="6.09641254"
                        xFract="0.14348714"
                        y3="8.02828721"
                        yFract="0.89499135"
                        z3="8.03559719"
                        zFract="0.34787572"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38734669"
                        xFract="0.39241392"
                        y3="5.79279746"
                        yFract="0.64577954"
                        z3="8.05845723"
                        zFract="0.34896207"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6718801"
                        xFract="0.3925877"
                        y3="8.02569059"
                        yFract="0.89470188"
                        z3="8.21366376"
                        zFract="0.34884428"/>
                  <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"/>
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                        id="a40"
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                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
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                        y3="2.85197057"
                        yFract="0.31793693"
                        z3="5.82679674"
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                        id="a43"
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                        xFract="0.81821575"
                        y3="0.61215932"
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                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
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                        y3="8.2385734"
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                        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"
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                        id="a59"
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                        z3="6.15529277"
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                        id="a60"
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                        y3="7.33395134"
                        yFract="0.81758697"
                        z3="6.35336348"
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                        id="a61"
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                        y3="5.77777078"
                        yFract="0.64410437"
                        z3="8.16011191"
                        zFract="0.34636692"/>
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                        yFract="0.89499135"
                        z3="8.35215119"
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                  <atom elementType="Cu"
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                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a68" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a72" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a73" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" 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 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a75" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
               </bondArray>
               <formula concise="H6Cl6Cu64">
                  <atomArray count="6 6 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4279.6619999999975</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">752.0000</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 6 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           y3="1.51089"
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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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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                           y3="4.42622"
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
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                           x3="2.35169"
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                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
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                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
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                           id="a12"
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                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
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                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
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                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
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                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
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                           z3="7.87841"
                           zFract="0.34800708"/>
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                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
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                           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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                           id="a25"
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                           y3="5.10832"
                           yFract="0.56947417"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a67 a72" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04612"
                           xFract="0.06735145"
                           y3="0.60815"
                           yFract="0.0677964"
                           z3="5.39124"
                           zFract="0.25016049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35206"
                           xFract="0.06895772"
                           y3="2.85251"
                           yFract="0.31799707"
                           z3="5.51123"
                           zFract="0.24830133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64488"
                           xFract="0.31830726"
                           y3="0.61269"
                           yFract="0.06830252"
                           z3="5.51069"
                           zFract="0.24828617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9333"
                           xFract="0.31794676"
                           y3="2.86197"
                           yFract="0.31905166"
                           z3="5.71943"
                           zFract="0.25065388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18142"
                           xFract="0.13866384"
                           y3="1.30021"
                           yFract="0.14494707"
                           z3="7.51193"
                           zFract="0.34571841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55958"
                           xFract="0.14782652"
                           y3="3.53421"
                           yFract="0.3939928"
                           z3="7.7025"
                           zFract="0.34699599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80898"
                           xFract="0.39249687"
                           y3="1.30307"
                           yFract="0.1452659"
                           z3="7.73626"
                           zFract="0.34870885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08678"
                           xFract="0.39291955"
                           y3="3.51976"
                           yFract="0.39238192"
                           z3="7.88732"
                           zFract="0.34844204"/>
                     <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="3.63361"
                           xFract="0.06755996"
                           y3="5.10851"
                           yFract="0.56949535"
                           z3="5.68998"
                           zFract="0.24926363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91267"
                           xFract="0.06645239"
                           y3="7.35495"
                           yFract="0.81992789"
                           z3="5.84038"
                           zFract="0.24891238"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2202"
                           xFract="0.3178869"
                           y3="5.10319"
                           yFract="0.56890228"
                           z3="5.83871"
                           zFract="0.24882143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51033"
                           xFract="0.31872402"
                           y3="7.33388"
                           yFract="0.81757902"
                           z3="6.03432"
                           zFract="0.25059618"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78466"
                           xFract="0.14186472"
                           y3="5.7741"
                           yFract="0.64369515"
                           z3="7.84779"
                           zFract="0.34657051"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09638"
                           xFract="0.1434272"
                           y3="8.02931"
                           yFract="0.89510537"
                           z3="8.03602"
                           zFract="0.34789404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38933"
                           xFract="0.39255441"
                           y3="5.79372"
                           yFract="0.64588238"
                           z3="8.06055"
                           zFract="0.34905348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67373"
                           xFract="0.39288983"
                           y3="8.02347"
                           yFract="0.89445433"
                           z3="8.20561"
                           zFract="0.34846292"/>
                     <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="6.21853"
                           xFract="0.56738503"
                           y3="0.60734"
                           yFract="0.0677061"
                           z3="5.70684"
                           zFract="0.2501172"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52458"
                           xFract="0.56892974"
                           y3="2.8530"
                           yFract="0.31805169"
                           z3="5.82633"
                           zFract="0.24823198"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81547"
                           xFract="0.81815325"
                           y3="0.61209"
                           yFract="0.06823563"
                           z3="5.82728"
                           zFract="0.24829446"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10677"
                           xFract="0.81806947"
                           y3="2.8614"
                           yFract="0.31898812"
                           z3="6.03714"
                           zFract="0.25070662"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35007"
                           xFract="0.63823566"
                           y3="1.30117"
                           yFract="0.14505409"
                           z3="7.83261"
                           zFract="0.34592254"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73285"
                           xFract="0.64806928"
                           y3="3.53113"
                           yFract="0.39364945"
                           z3="8.01753"
                           zFract="0.34692714"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97913"
                           xFract="0.89227589"
                           y3="1.30291"
                           yFract="0.14524806"
                           z3="8.04612"
                           zFract="0.34840036"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26457"
                           xFract="0.89337767"
                           y3="3.52067"
                           yFract="0.39248337"
                           z3="8.1967"
                           zFract="0.34808709"/>
                     <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="8.80614"
                           xFract="0.56755738"
                           y3="5.10856"
                           yFract="0.56950093"
                           z3="6.00504"
                           zFract="0.2491931"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08618"
                           xFract="0.56650011"
                           y3="7.3558"
                           yFract="0.82002265"
                           z3="6.15536"
                           zFract="0.24883391"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39265"
                           xFract="0.81784382"
                           y3="5.10383"
                           yFract="0.56897363"
                           z3="6.1541"
                           zFract="0.24876571"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68316"
                           xFract="0.81874821"
                           y3="7.33397"
                           yFract="0.81758905"
                           z3="6.35411"
                           zFract="0.25074774"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           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"
                           id="a9"
                           x3="1.04434"
                           xFract="0.0671594"
                           y3="0.60851"
                           yFract="0.06783654"
                           z3="5.38616"
                           zFract="0.2499255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35533"
                           xFract="0.06900282"
                           y3="2.85739"
                           yFract="0.31854109"
                           z3="5.52013"
                           zFract="0.24870338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65616"
                           xFract="0.31913331"
                           y3="0.61745"
                           yFract="0.06883316"
                           z3="5.51319"
                           zFract="0.24836355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92771"
                           xFract="0.31749969"
                           y3="2.86029"
                           yFract="0.31886438"
                           z3="5.68461"
                           zFract="0.24903107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16686"
                           xFract="0.13609247"
                           y3="1.32117"
                           yFract="0.14728368"
                           z3="7.46932"
                           zFract="0.34371638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5715"
                           xFract="0.14810637"
                           y3="3.54992"
                           yFract="0.39574415"
                           z3="7.73845"
                           zFract="0.34863038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85086"
                           xFract="0.39595267"
                           y3="1.31374"
                           yFract="0.14645539"
                           z3="7.76555"
                           zFract="0.3499512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04363"
                           xFract="0.38905778"
                           y3="3.51419"
                           yFract="0.39176098"
                           z3="7.96756"
                           zFract="0.35235914"/>
                     <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"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62788"
                           xFract="0.06691167"
                           y3="5.11021"
                           yFract="0.56968487"
                           z3="5.6765"
                           zFract="0.24864174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9131"
                           xFract="0.06676994"
                           y3="7.34998"
                           yFract="0.81937384"
                           z3="5.84481"
                           zFract="0.24912831"/>
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                           id="a27"
                           x3="6.22617"
                           xFract="0.31839069"
                           y3="5.10451"
                           yFract="0.56904943"
                           z3="5.83841"
                           zFract="0.24878786"/>
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                           id="a28"
                           x3="7.50697"
                           xFract="0.31843476"
                           y3="7.33324"
                           yFract="0.81750767"
                           z3="6.01189"
                           zFract="0.24954938"/>
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                           x3="4.79121"
                           xFract="0.14433262"
                           y3="5.74106"
                           yFract="0.64001186"
                           z3="7.88589"
                           zFract="0.34840319"/>
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                           x3="6.09611"
                           xFract="0.1428891"
                           y3="8.03853"
                           yFract="0.89613321"
                           z3="8.03983"
                           zFract="0.34805906"/>
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                           x3="7.40715"
                           xFract="0.39381828"
                           y3="5.80198"
                           yFract="0.64680321"
                           z3="8.07941"
                           zFract="0.34987751"/>
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                           x3="8.6904"
                           xFract="0.39560963"
                           y3="8.00351"
                           yFract="0.89222919"
                           z3="8.13317"
                           zFract="0.34503264"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
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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="6.2157"
                           xFract="0.56749685"
                           y3="0.6004"
                           yFract="0.06693243"
                           z3="5.69319"
                           zFract="0.24949337"/>
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                           id="a42"
                           x3="7.5278"
                           xFract="0.56872734"
                           y3="2.86225"
                           yFract="0.31908288"
                           z3="5.82208"
                           zFract="0.24800686"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80932"
                           xFract="0.81759374"
                           y3="0.61146"
                           yFract="0.0681654"
                           z3="5.83011"
                           zFract="0.24844669"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10964"
                           xFract="0.81872673"
                           y3="2.85456"
                           yFract="0.3182256"
                           z3="6.01268"
                           zFract="0.24955648"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.30062"
                           xFract="0.63181243"
                           y3="1.33076"
                           yFract="0.14835278"
                           z3="7.82712"
                           zFract="0.34575696"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75148"
                           xFract="0.65053985"
                           y3="3.51907"
                           yFract="0.392305"
                           z3="8.03971"
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                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99955"
                           xFract="0.89373834"
                           y3="1.31212"
                           yFract="0.14627479"
                           z3="8.01511"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           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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                           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="1.04196"
                           xFract="0.06690268"
                           y3="0.60899"
                           yFract="0.06789005"
                           z3="5.37939"
                           zFract="0.24961237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35969"
                           xFract="0.06906333"
                           y3="2.86389"
                           yFract="0.31926571"
                           z3="5.53199"
                           zFract="0.24923914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6712"
                           xFract="0.32023452"
                           y3="0.6238"
                           yFract="0.06954106"
                           z3="5.51653"
                           zFract="0.24846702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92026"
                           xFract="0.31690338"
                           y3="2.85806"
                           yFract="0.31861578"
                           z3="5.63819"
                           zFract="0.2468676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14745"
                           xFract="0.13266411"
                           y3="1.34912"
                           yFract="0.15039954"
                           z3="7.4125"
                           zFract="0.34104667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5874"
                           xFract="0.14847996"
                           y3="3.57087"
                           yFract="0.39807965"
                           z3="7.78639"
                           zFract="0.35080987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9067"
                           xFract="0.40056076"
                           y3="1.32796"
                           yFract="0.14804063"
                           z3="7.8046"
                           zFract="0.35160751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98609"
                           xFract="0.38390775"
                           y3="3.50677"
                           yFract="0.3909338"
                           z3="8.07455"
                           zFract="0.3575821"/>
                     <atom elementType="Cu"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           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="3.62024"
                           xFract="0.06604766"
                           y3="5.11247"
                           yFract="0.56993681"
                           z3="5.65852"
                           zFract="0.24781227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91368"
                           xFract="0.06719418"
                           y3="7.34335"
                           yFract="0.81863473"
                           z3="5.85072"
                           zFract="0.24941637"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23414"
                           xFract="0.31906337"
                           y3="5.10627"
                           yFract="0.56924564"
                           z3="5.83801"
                           zFract="0.24874306"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50248"
                           xFract="0.3180485"
                           y3="7.33238"
                           yFract="0.8174118"
                           z3="5.98198"
                           zFract="0.24815353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79993"
                           xFract="0.14762168"
                           y3="5.69701"
                           yFract="0.63510118"
                           z3="7.9367"
                           zFract="0.35084726"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09574"
                           xFract="0.14217086"
                           y3="8.05082"
                           yFract="0.8975033"
                           z3="8.04492"
                           zFract="0.3482796"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4309"
                           xFract="0.39550211"
                           y3="5.8130"
                           yFract="0.64803171"
                           z3="8.10456"
                           zFract="0.35097638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71263"
                           xFract="0.39923728"
                           y3="7.97688"
                           yFract="0.88926049"
                           z3="8.03658"
                           zFract="0.34045879"/>
                     <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"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21193"
                           xFract="0.56764665"
                           y3="0.59114"
                           yFract="0.06590013"
                           z3="5.6750"
                           zFract="0.24866206"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5321"
                           xFract="0.56845719"
                           y3="2.8746"
                           yFract="0.32045965"
                           z3="5.81643"
                           zFract="0.24770743"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80111"
                           xFract="0.81684622"
                           y3="0.61063"
                           yFract="0.06807287"
                           z3="5.83388"
                           zFract="0.24864952"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11346"
                           xFract="0.81960187"
                           y3="2.84545"
                           yFract="0.31721002"
                           z3="5.98008"
                           zFract="0.2480236"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.23468"
                           xFract="0.62324712"
                           y3="1.37022"
                           yFract="0.15275177"
                           z3="7.81981"
                           zFract="0.34553666"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.77632"
                           xFract="0.65383338"
                           y3="3.5030"
                           yFract="0.39051352"
                           z3="8.06928"
                           zFract="0.34928867"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02678"
                           xFract="0.89568915"
                           y3="1.32439"
                           yFract="0.14764265"
                           z3="7.97376"
                           zFract="0.34481525"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27443"
                           xFract="0.89399148"
                           y3="3.52678"
                           yFract="0.39316451"
                           z3="8.23326"
                           zFract="0.34977222"/>
                     <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"/>
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                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           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"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.79277"
                           xFract="0.56598066"
                           y3="5.11368"
                           yFract="0.5700717"
                           z3="5.94223"
                           zFract="0.24626166"/>
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                           id="a58"
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                           xFract="0.56825284"
                           y3="7.36215"
                           yFract="0.82073055"
                           z3="6.13265"
                           zFract="0.24768969"/>
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                           id="a59"
                           x3="11.40491"
                           xFract="0.81810933"
                           y3="5.12039"
                           yFract="0.57081973"
                           z3="6.12908"
                           zFract="0.24752299"/>
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                           id="a60"
                           x3="12.68165"
                           xFract="0.81858559"
                           y3="7.33427"
                           yFract="0.81762249"
                           z3="6.36981"
                           zFract="0.25149184"/>
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                           xFract="0.64517527"
                           y3="5.74495"
                           yFract="0.64044552"
                           z3="8.14441"
                           zFract="0.34562881"/>
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                           xFract="0.64513435"
                           y3="8.01899"
                           yFract="0.8939549"
                           z3="8.33144"
                           zFract="0.34688096"/>
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                           xFract="0.89212752"
                           y3="5.80531"
                           yFract="0.64717443"
                           z3="8.3678"
                           zFract="0.34858897"/>
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                           xFract="0.89489402"
                           y3="7.99203"
                           yFract="0.89094941"
                           z3="8.46729"
                           zFract="0.34592043"/>
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                           y3="0.79636"
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                           z3="9.88137"
                           zFract="0.45471852"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"
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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="1.04373"
                           xFract="0.06709322"
                           y3="0.60864"
                           yFract="0.06785103"
                           z3="5.38442"
                           zFract="0.24984501"/>
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                           x3="2.35645"
                           xFract="0.06901891"
                           y3="2.85905"
                           yFract="0.31872614"
                           z3="5.52317"
                           zFract="0.24884071"/>
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                           x3="3.66002"
                           xFract="0.31941592"
                           y3="0.61908"
                           yFract="0.06901488"
                           z3="5.51405"
                           zFract="0.24839024"/>
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                           id="a12"
                           x3="4.9258"
                           xFract="0.31734672"
                           y3="2.85972"
                           yFract="0.31880083"
                           z3="5.67271"
                           zFract="0.24847645"/>
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                           x3="2.16188"
                           xFract="0.13521348"
                           y3="1.32833"
                           yFract="0.14808188"
                           z3="7.45475"
                           zFract="0.34303182"/>
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                           xFract="0.14820256"
                           y3="3.55529"
                           yFract="0.3963428"
                           z3="7.75074"
                           zFract="0.34918911"/>
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                           x3="4.86517"
                           xFract="0.39713325"
                           y3="1.31739"
                           yFract="0.14686229"
                           z3="7.77556"
                           zFract="0.35037578"/>
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                           x3="6.02888"
                           xFract="0.38773749"
                           y3="3.51229"
                           yFract="0.39154917"
                           z3="7.99499"
                           zFract="0.35369819"/>
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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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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56974953"
                           z3="5.67189"
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                           xFract="0.06687884"
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                           yFract="0.81918433"
                           z3="5.84633"
                           zFract="0.24920239"/>
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                           xFract="0.31856386"
                           y3="5.10496"
                           yFract="0.5690996"
                           z3="5.83831"
                           zFract="0.24877648"/>
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                           y3="7.33302"
                           yFract="0.81748314"
                           z3="6.00422"
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                           y3="5.72977"
                           yFract="0.63875326"
                           z3="7.89892"
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                           y3="8.04168"
                           yFract="0.89648438"
                           z3="8.04114"
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                           y3="5.8048"
                           yFract="0.64711758"
                           z3="8.08586"
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                           y3="7.99668"
                           yFract="0.89146779"
                           z3="8.10841"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           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"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04328"
                           xFract="0.06717855"
                           y3="0.60632"
                           yFract="0.06759239"
                           z3="5.3757"
                           zFract="0.24943903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35739"
                           xFract="0.06883822"
                           y3="2.86394"
                           yFract="0.31927128"
                           z3="5.52442"
                           zFract="0.24888877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66431"
                           xFract="0.31965402"
                           y3="0.62226"
                           yFract="0.06936938"
                           z3="5.51389"
                           zFract="0.248365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92513"
                           xFract="0.3172242"
                           y3="2.86076"
                           yFract="0.31891677"
                           z3="5.67128"
                           zFract="0.24840922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17853"
                           xFract="0.13736326"
                           y3="1.3186"
                           yFract="0.14699718"
                           z3="7.47249"
                           zFract="0.34383646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56314"
                           xFract="0.14722939"
                           y3="3.55116"
                           yFract="0.39588238"
                           z3="7.75747"
                           zFract="0.34954922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84582"
                           xFract="0.39584142"
                           y3="1.30697"
                           yFract="0.14570067"
                           z3="7.79073"
                           zFract="0.35116427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04349"
                           xFract="0.38870829"
                           y3="3.52024"
                           yFract="0.39243543"
                           z3="8.00668"
                           zFract="0.35419393"/>
                     <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="3.62629"
                           xFract="0.06671244"
                           y3="5.11103"
                           yFract="0.56977628"
                           z3="5.67265"
                           zFract="0.24846344"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91391"
                           xFract="0.06713922"
                           y3="7.34474"
                           yFract="0.81878969"
                           z3="5.84978"
                           zFract="0.24936906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22853"
                           xFract="0.3186799"
                           y3="5.10341"
                           yFract="0.56892681"
                           z3="5.84445"
                           zFract="0.24906767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50245"
                           xFract="0.31808058"
                           y3="7.33175"
                           yFract="0.81734156"
                           z3="5.99407"
                           zFract="0.24872471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79931"
                           xFract="0.1451367"
                           y3="5.74068"
                           yFract="0.6399695"
                           z3="7.90647"
                           zFract="0.34935079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08592"
                           xFract="0.14195351"
                           y3="8.03764"
                           yFract="0.896034"
                           z3="8.04276"
                           zFract="0.3482281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40571"
                           xFract="0.39424273"
                           y3="5.79183"
                           yFract="0.64567169"
                           z3="8.08792"
                           zFract="0.35029986"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69187"
                           xFract="0.39547074"
                           y3="8.00857"
                           yFract="0.89279328"
                           z3="8.11387"
                           zFract="0.34410996"/>
                     <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="6.2145"
                           xFract="0.56755522"
                           y3="0.59726"
                           yFract="0.06658239"
                           z3="5.68424"
                           zFract="0.24908008"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52719"
                           xFract="0.56824078"
                           y3="2.86995"
                           yFract="0.31994127"
                           z3="5.82314"
                           zFract="0.24804574"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80383"
                           xFract="0.81708804"
                           y3="0.61101"
                           yFract="0.06811523"
                           z3="5.83278"
                           zFract="0.24858918"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11256"
                           xFract="0.8190623"
                           y3="2.8536"
                           yFract="0.31811858"
                           z3="5.99854"
                           zFract="0.24888296"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.30616"
                           xFract="0.63180486"
                           y3="1.34054"
                           yFract="0.14944305"
                           z3="7.84175"
                           zFract="0.34641444"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74877"
                           xFract="0.65042393"
                           y3="3.51644"
                           yFract="0.39201181"
                           z3="8.05192"
                           zFract="0.34852721"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99085"
                           xFract="0.89284738"
                           y3="1.31302"
                           yFract="0.14637512"
                           z3="8.01075"
                           zFract="0.34668198"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28249"
                           xFract="0.89487944"
                           y3="3.52482"
                           yFract="0.39294601"
                           z3="8.22077"
                           zFract="0.34916334"/>
                     <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="8.79781"
                           xFract="0.56664777"
                           y3="5.11044"
                           yFract="0.56971051"
                           z3="5.96657"
                           zFract="0.24740015"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10326"
                           xFract="0.56805618"
                           y3="7.35751"
                           yFract="0.82021328"
                           z3="6.13619"
                           zFract="0.24787791"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39996"
                           xFract="0.81800901"
                           y3="5.11358"
                           yFract="0.57006056"
                           z3="6.13823"
                           zFract="0.24798007"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68255"
                           xFract="0.81869258"
                           y3="7.33391"
                           yFract="0.81758236"
                           z3="6.36069"
                           zFract="0.25105984"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97142"
                           xFract="0.64362028"
                           y3="5.76726"
                           yFract="0.64293263"
                           z3="8.16378"
                           zFract="0.34651427"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27252"
                           xFract="0.64449992"
                           y3="8.01628"
                           yFract="0.89365279"
                           z3="8.35161"
                           zFract="0.34785993"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5600"
                           xFract="0.89208771"
                           y3="5.79889"
                           yFract="0.64645873"
                           z3="8.37675"
                           zFract="0.34903352"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84844"
                           xFract="0.8937016"
                           y3="8.01265"
                           yFract="0.89324812"
                           z3="8.50123"
                           zFract="0.34748766"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.37035"
                           xFract="0.28403891"
                           y3="0.75191"
                           yFract="0.08382273"
                           z3="9.72369"
                           zFract="0.44748704"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.25145"
                           xFract="0.12581646"
                           y3="6.87565"
                           yFract="0.76649566"
                           z3="9.90552"
                           zFract="0.440405"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.44358"
                           xFract="0.78916328"
                           y3="0.48678"
                           yFract="0.05426611"
                           z3="10.03106"
                           zFract="0.44778334"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.39648"
                           xFract="0.48232302"
                           y3="4.18962"
                           yFract="0.46705774"
                           z3="9.95765"
                           zFract="0.44115936"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.62056"
                           xFract="0.64276987"
                           y3="6.91255"
                           yFract="0.77060926"
                           z3="10.32446"
                           zFract="0.44460359"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.52049"
                           xFract="0.98114872"
                           y3="4.12631"
                           yFract="0.45999996"
                           z3="10.19657"
                           zFract="0.43774468"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.04045"
                           xFract="0.4712874"
                           y3="2.02787"
                           yFract="0.22606642"
                           z3="8.82288"
                           zFract="0.39517862"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.7539"
                           xFract="0.72655597"
                           y3="2.15439"
                           yFract="0.24017083"
                           z3="8.91965"
                           zFract="0.39170029"/>
                     <atom elementType="H"
                           id="a73"
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                           xFract="0.72941522"
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                     <bond atomRefs2="a35 a37" 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="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04175"
                           xFract="0.06746491"
                           y3="0.5985"
                           yFract="0.06672062"
                           z3="5.34623"
                           zFract="0.24806701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36059"
                           xFract="0.06823073"
                           y3="2.88045"
                           yFract="0.32111181"
                           z3="5.52864"
                           zFract="0.24905093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67881"
                           xFract="0.32045759"
                           y3="0.63303"
                           yFract="0.07057002"
                           z3="5.51335"
                           zFract="0.24827971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92288"
                           xFract="0.31681235"
                           y3="2.86426"
                           yFract="0.31930695"
                           z3="5.66643"
                           zFract="0.24818119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23475"
                           xFract="0.1446236"
                           y3="1.28572"
                           yFract="0.14333173"
                           z3="7.53242"
                           zFract="0.34655483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52112"
                           xFract="0.14394443"
                           y3="3.53717"
                           yFract="0.39432278"
                           z3="7.78018"
                           zFract="0.3507646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78042"
                           xFract="0.39147426"
                           y3="1.27177"
                           yFract="0.14177659"
                           z3="7.84198"
                           zFract="0.35382819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09287"
                           xFract="0.39199057"
                           y3="3.54709"
                           yFract="0.39542866"
                           z3="8.04617"
                           zFract="0.35586854"/>
                     <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="3.62753"
                           xFract="0.06678677"
                           y3="5.11185"
                           yFract="0.5698677"
                           z3="5.67522"
                           zFract="0.24857966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91614"
                           xFract="0.06801894"
                           y3="7.33278"
                           yFract="0.81745639"
                           z3="5.86144"
                           zFract="0.24993236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2296"
                           xFract="0.31907431"
                           y3="5.09817"
                           yFract="0.56834265"
                           z3="5.86521"
                           zFract="0.25005216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49106"
                           xFract="0.3172178"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="5.95979"
                           zFract="0.24714845"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81911"
                           xFract="0.14500267"
                           y3="5.77756"
                           yFract="0.64408087"
                           z3="7.9320"
                           zFract="0.35043579"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05181"
                           xFract="0.13941428"
                           y3="8.02399"
                           yFract="0.8945123"
                           z3="8.04825"
                           zFract="0.34860817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38029"
                           xFract="0.39421944"
                           y3="5.7480"
                           yFract="0.64078553"
                           z3="8.0949"
                           zFract="0.35077551"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67756"
                           xFract="0.3918579"
                           y3="8.04872"
                           yFract="0.89726919"
                           z3="8.13229"
                           zFract="0.34495269"/>
                     <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="6.21371"
                           xFract="0.56762268"
                           y3="0.59467"
                           yFract="0.06629366"
                           z3="5.66977"
                           zFract="0.24840443"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52141"
                           xFract="0.56683244"
                           y3="2.88525"
                           yFract="0.32164691"
                           z3="5.83163"
                           zFract="0.24843716"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79239"
                           xFract="0.81602663"
                           y3="0.61021"
                           yFract="0.06802605"
                           z3="5.83852"
                           zFract="0.24889416"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11912"
                           xFract="0.81943764"
                           y3="2.85826"
                           yFract="0.31863807"
                           z3="5.97899"
                           zFract="0.24793448"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38201"
                           xFract="0.63920017"
                           y3="1.3394"
                           yFract="0.14931596"
                           z3="7.89753"
                           zFract="0.34882748"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7181"
                           xFract="0.64718046"
                           y3="3.52146"
                           yFract="0.39257144"
                           z3="8.06756"
                           zFract="0.34934474"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9379"
                           xFract="0.88815103"
                           y3="1.30542"
                           yFract="0.14552788"
                           z3="8.03186"
                           zFract="0.34784278"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32385"
                           xFract="0.89875865"
                           y3="3.52696"
                           yFract="0.39318457"
                           z3="8.23106"
                           zFract="0.34952559"/>
                     <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="8.79568"
                           xFract="0.56664178"
                           y3="5.10684"
                           yFract="0.56930918"
                           z3="5.95864"
                           zFract="0.24703841"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11864"
                           xFract="0.56990717"
                           y3="7.35095"
                           yFract="0.81948198"
                           z3="6.11554"
                           zFract="0.24687085"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40085"
                           xFract="0.81805284"
                           y3="5.11434"
                           yFract="0.57014528"
                           z3="6.13322"
                           zFract="0.24774001"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68341"
                           xFract="0.81881847"
                           y3="7.33314"
                           yFract="0.81749652"
                           z3="6.35241"
                           zFract="0.25066825"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98537"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.12">
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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"
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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"
                           id="a9"
                           x3="1.04632"
                           xFract="0.06743631"
                           y3="0.60697"
                           yFract="0.06766486"
                           z3="5.37267"
                           zFract="0.24928631"/>
                     <atom elementType="Cu"
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                           x3="2.35779"
                           xFract="0.06868642"
                           y3="2.86737"
                           yFract="0.31965365"
                           z3="5.54538"
                           zFract="0.24987014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67904"
                           xFract="0.32021327"
                           y3="0.63783"
                           yFract="0.07110512"
                           z3="5.51209"
                           zFract="0.24821163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9252"
                           xFract="0.31693165"
                           y3="2.86615"
                           yFract="0.31951765"
                           z3="5.70549"
                           zFract="0.25001301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23541"
                           xFract="0.1456492"
                           y3="1.2684"
                           yFract="0.1414009"
                           z3="7.57404"
                           zFract="0.34854421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51438"
                           xFract="0.144343"
                           y3="3.51826"
                           yFract="0.3922147"
                           z3="7.76437"
                           zFract="0.3500702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76969"
                           xFract="0.39145938"
                           y3="1.25336"
                           yFract="0.13972424"
                           z3="7.85553"
                           zFract="0.35452877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14208"
                           xFract="0.39839115"
                           y3="3.51749"
                           yFract="0.39212886"
                           z3="8.03255"
                           zFract="0.3551338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63288"
                           xFract="0.067134"
                           y3="5.11491"
                           yFract="0.57020882"
                           z3="5.7012"
                           zFract="0.24978406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90447"
                           xFract="0.06708466"
                           y3="7.32929"
                           yFract="0.81706732"
                           z3="5.8688"
                           zFract="0.25031889"/>
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                           id="a27"
                           x3="6.22109"
                           xFract="0.31860876"
                           y3="5.09174"
                           yFract="0.56762584"
                           z3="5.88213"
                           zFract="0.25088522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49486"
                           xFract="0.31765065"
                           y3="7.32628"
                           yFract="0.81673177"
                           z3="5.96792"
                           zFract="0.24752278"/>
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                           x3="4.8011"
                           xFract="0.14191345"
                           y3="5.80184"
                           yFract="0.6467876"
                           z3="7.9079"
                           zFract="0.3493109"/>
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                           id="a30"
                           x3="6.01399"
                           xFract="0.13617103"
                           y3="8.01656"
                           yFract="0.893684"
                           z3="8.01107"
                           zFract="0.34697669"/>
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                           xFract="0.39450204"
                           y3="5.72526"
                           yFract="0.63825048"
                           z3="8.07916"
                           zFract="0.35010061"/>
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                           x3="8.65355"
                           xFract="0.39043048"
                           y3="8.03263"
                           yFract="0.89547548"
                           z3="8.15433"
                           zFract="0.34608802"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           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="6.22096"
                           xFract="0.56786148"
                           y3="0.60299"
                           yFract="0.06722117"
                           z3="5.71702"
                           zFract="0.25059744"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51194"
                           xFract="0.56615914"
                           y3="2.88089"
                           yFract="0.32116086"
                           z3="5.85141"
                           zFract="0.24940439"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79027"
                           xFract="0.81601883"
                           y3="0.60666"
                           yFract="0.0676303"
                           z3="5.83682"
                           zFract="0.24882605"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12447"
                           xFract="0.81993036"
                           y3="2.8587"
                           yFract="0.31868713"
                           z3="5.99646"
                           zFract="0.24874201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40234"
                           xFract="0.64313949"
                           y3="1.30385"
                           yFract="0.14535286"
                           z3="7.94954"
                           zFract="0.35128044"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71616"
                           xFract="0.64265984"
                           y3="3.59949"
                           yFract="0.4012702"
                           z3="8.04514"
                           zFract="0.34816293"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97833"
                           xFract="0.89365958"
                           y3="1.2766"
                           yFract="0.14231503"
                           z3="8.0298"
                           zFract="0.34767713"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31452"
                           xFract="0.89878914"
                           y3="3.51017"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           y3="3.75345"
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                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
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                           y3="1.51089"
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                           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="1.05104"
                           xFract="0.06766434"
                           y3="0.61108"
                           yFract="0.06812304"
                           z3="5.38245"
                           zFract="0.24972695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35742"
                           xFract="0.06918209"
                           y3="2.8578"
                           yFract="0.31858679"
                           z3="5.54996"
                           zFract="0.25010314"/>
                     <atom elementType="Cu"
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                           x3="3.67751"
                           xFract="0.32020031"
                           y3="0.6354"
                           yFract="0.07083423"
                           z3="5.51584"
                           zFract="0.24839691"/>
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                           x3="4.92641"
                           xFract="0.31715413"
                           y3="2.86425"
                           yFract="0.31930584"
                           z3="5.71966"
                           zFract="0.2506808"/>
                     <atom elementType="Cu"
                           id="a13"
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                           xFract="0.14401089"
                           y3="1.28194"
                           yFract="0.14291033"
                           z3="7.57898"
                           zFract="0.34878098"/>
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                           x3="3.51181"
                           xFract="0.14428116"
                           y3="3.5149"
                           yFract="0.39184013"
                           z3="7.76115"
                           zFract="0.3499314"/>
                     <atom elementType="Cu"
                           id="a15"
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                           xFract="0.39250062"
                           y3="1.24904"
                           yFract="0.13924265"
                           z3="7.83898"
                           zFract="0.35373174"/>
                     <atom elementType="Cu"
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                           xFract="0.39782131"
                           y3="3.51212"
                           yFract="0.39153022"
                           z3="8.02853"
                           zFract="0.35497914"/>
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                           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"/>
                     <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="3.62985"
                           xFract="0.06690274"
                           y3="5.1138"
                           yFract="0.57008508"
                           z3="5.70752"
                           zFract="0.25009264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.8964"
                           xFract="0.06600416"
                           y3="7.3347"
                           yFract="0.81767043"
                           z3="5.86343"
                           zFract="0.25007994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22005"
                           xFract="0.31858098"
                           y3="5.09043"
                           yFract="0.5674798"
                           z3="5.88067"
                           zFract="0.25082157"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49619"
                           xFract="0.31779865"
                           y3="7.32593"
                           yFract="0.81669275"
                           z3="5.97484"
                           zFract="0.2478458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78901"
                           xFract="0.14119291"
                           y3="5.79377"
                           yFract="0.64588796"
                           z3="7.90402"
                           zFract="0.34917633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01721"
                           xFract="0.13665388"
                           y3="8.01347"
                           yFract="0.89333953"
                           z3="8.01031"
                           zFract="0.34693673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36525"
                           xFract="0.39350972"
                           y3="5.7346"
                           yFract="0.6392917"
                           z3="8.07863"
                           zFract="0.35007416"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64801"
                           xFract="0.38992605"
                           y3="8.03207"
                           yFract="0.89541305"
                           z3="8.14952"
                           zFract="0.34587815"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           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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                           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"
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                           xFract="0.56770569"
                           y3="0.60872"
                           yFract="0.06785995"
                           z3="5.73714"
                           zFract="0.25153167"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51295"
                           xFract="0.56665937"
                           y3="2.87364"
                           yFract="0.32035263"
                           z3="5.85812"
                           zFract="0.24972996"/>
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                           id="a43"
                           x3="8.7937"
                           xFract="0.81644535"
                           y3="0.60495"
                           yFract="0.06743967"
                           z3="5.83754"
                           zFract="0.24885296"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12309"
                           xFract="0.81991358"
                           y3="2.8566"
                           yFract="0.31845302"
                           z3="6.00357"
                           zFract="0.24908473"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4130"
                           xFract="0.64467471"
                           y3="1.29476"
                           yFract="0.1443395"
                           z3="7.96848"
                           zFract="0.35215788"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71947"
                           xFract="0.64368283"
                           y3="3.58683"
                           yFract="0.39985887"
                           z3="8.04607"
                           zFract="0.34821837"/>
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                           id="a47"
                           x3="9.99703"
                           xFract="0.89524009"
                           y3="1.28069"
                           yFract="0.14277098"
                           z3="8.0278"
                           zFract="0.34752204"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30933"
                           xFract="0.89856954"
                           y3="3.50509"
                           yFract="0.39074651"
                           z3="8.22053"
                           zFract="0.34910753"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           y3="6.66878"
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                           z3="4.1228"
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                           xFract="0.74343343"
                           y3="8.91134"
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                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           y3="5.11427"
                           yFract="0.57013748"
                           z3="5.98845"
                           zFract="0.24839633"/>
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                           xFract="0.56874365"
                           y3="7.35265"
                           yFract="0.81967149"
                           z3="6.14319"
                           zFract="0.24820361"/>
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                           xFract="0.81729484"
                           y3="5.11483"
                           yFract="0.57019991"
                           z3="6.16086"
                           zFract="0.24906422"/>
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                           xFract="0.81905762"
                           y3="7.3351"
                           yFract="0.81771502"
                           z3="6.37717"
                           zFract="0.25182201"/>
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                           y3="5.83115"
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                           z3="8.25859"
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                           y3="8.04124"
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                           zFract="0.34838148"/>
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                           y3="5.80599"
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                           zFract="0.35116723"/>
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                           y3="8.05075"
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                           z3="8.5992"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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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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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61454"
                           yFract="0.06850876"
                           z3="5.39066"
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                           xFract="0.06959803"
                           y3="2.84977"
                           yFract="0.31769161"
                           z3="5.5538"
                           zFract="0.2502985"/>
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                           x3="3.67622"
                           xFract="0.3201889"
                           y3="0.63336"
                           yFract="0.07060681"
                           z3="5.51899"
                           zFract="0.24855256"/>
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                           xFract="0.31734102"
                           y3="2.86266"
                           yFract="0.31912859"
                           z3="5.73156"
                           zFract="0.25124159"/>
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                           yFract="0.14417786"
                           z3="7.58312"
                           zFract="0.34897938"/>
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                           xFract="0.14422952"
                           y3="3.51207"
                           yFract="0.39152464"
                           z3="7.75845"
                           zFract="0.34981506"/>
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                           x3="4.78494"
                           xFract="0.39337498"
                           y3="1.24541"
                           yFract="0.13883798"
                           z3="7.82508"
                           zFract="0.35306234"/>
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                           xFract="0.39734235"
                           y3="3.50762"
                           yFract="0.39102856"
                           z3="8.02515"
                           zFract="0.35484905"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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="0.99343384"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.56998141"
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                           yFract="0.81817543"
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                           yFract="0.56735606"
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                           yFract="0.81666042"
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                           z3="7.90076"
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                           yFract="0.89304968"
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                           yFract="0.6401657"
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                           y3="8.0316"
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                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05979"
                           xFract="0.06845018"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.38599"
                           zFract="0.24986681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35722"
                           xFract="0.06964921"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.54896"
                           zFract="0.25007119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67584"
                           xFract="0.32028378"
                           y3="0.63099"
                           yFract="0.0703426"
                           z3="5.51974"
                           zFract="0.24859298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92794"
                           xFract="0.31743197"
                           y3="2.86191"
                           yFract="0.31904498"
                           z3="5.72779"
                           zFract="0.25106362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22012"
                           xFract="0.14237754"
                           y3="1.3007"
                           yFract="0.14500169"
                           z3="7.58782"
                           zFract="0.34918411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49968"
                           xFract="0.14340571"
                           y3="3.50955"
                           yFract="0.39124371"
                           z3="7.76101"
                           zFract="0.34996874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79151"
                           xFract="0.3937624"
                           y3="1.24987"
                           yFract="0.13933518"
                           z3="7.81284"
                           zFract="0.35245883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11889"
                           xFract="0.39665428"
                           y3="3.5084"
                           yFract="0.39111551"
                           z3="8.0242"
                           zFract="0.3548222"/>
                     <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="3.62023"
                           xFract="0.06622383"
                           y3="5.10928"
                           yFract="0.56958119"
                           z3="5.70885"
                           zFract="0.25019066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.88831"
                           xFract="0.06467794"
                           y3="7.3445"
                           yFract="0.81876293"
                           z3="5.85883"
                           zFract="0.24987003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22181"
                           xFract="0.31872279"
                           y3="5.09094"
                           yFract="0.56753665"
                           z3="5.87359"
                           zFract="0.25048182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4924"
                           xFract="0.31750837"
                           y3="7.32456"
                           yFract="0.81654003"
                           z3="5.97765"
                           zFract="0.24799152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77456"
                           xFract="0.14037697"
                           y3="5.78331"
                           yFract="0.64472188"
                           z3="7.89963"
                           zFract="0.3490285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01431"
                           xFract="0.13716931"
                           y3="7.99914"
                           yFract="0.89174203"
                           z3="8.01236"
                           zFract="0.34706568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35878"
                           xFract="0.39225014"
                           y3="5.74602"
                           yFract="0.6405648"
                           z3="8.08485"
                           zFract="0.35036703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64152"
                           xFract="0.38863788"
                           y3="8.04397"
                           yFract="0.89673966"
                           z3="8.14196"
                           zFract="0.34552055"/>
                     <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="6.22698"
                           xFract="0.56748827"
                           y3="0.62019"
                           yFract="0.06913862"
                           z3="5.74745"
                           zFract="0.2519861"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51802"
                           xFract="0.56770144"
                           y3="2.8637"
                           yFract="0.31924452"
                           z3="5.86449"
                           zFract="0.25003227"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80055"
                           xFract="0.81730575"
                           y3="0.60138"
                           yFract="0.06704168"
                           z3="5.8425"
                           zFract="0.24907302"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12013"
                           xFract="0.81969076"
                           y3="2.85546"
                           yFract="0.31832593"
                           z3="6.00467"
                           zFract="0.24914704"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42938"
                           xFract="0.64647521"
                           y3="1.29085"
                           yFract="0.14390362"
                           z3="7.99035"
                           zFract="0.3531483"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72157"
                           xFract="0.64375255"
                           y3="3.58923"
                           yFract="0.40012642"
                           z3="8.04487"
                           zFract="0.34815172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01694"
                           xFract="0.89672765"
                           y3="1.28856"
                           yFract="0.14364833"
                           z3="8.0260"
                           zFract="0.34736657"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30576"
                           xFract="0.89807063"
                           y3="3.50786"
                           yFract="0.39105531"
                           z3="8.22822"
                           zFract="0.34947578"/>
                     <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="8.81048"
                           xFract="0.56740105"
                           y3="5.11893"
                           yFract="0.57065697"
                           z3="5.99132"
                           zFract="0.24851636"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10444"
                           xFract="0.56797422"
                           y3="7.36104"
                           yFract="0.82060681"
                           z3="6.15226"
                           zFract="0.24862631"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39382"
                           xFract="0.81716949"
                           y3="5.11801"
                           yFract="0.57055441"
                           z3="6.17566"
                           zFract="0.24975519"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68835"
                           xFract="0.8192188"
                           y3="7.33453"
                           yFract="0.81765148"
                           z3="6.38498"
                           zFract="0.25218733"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97065"
                           xFract="0.63930605"
                           y3="5.84361"
                           yFract="0.65144411"
                           z3="8.27837"
                           zFract="0.35179185"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27043"
                           xFract="0.64220881"
                           y3="8.0539"
                           yFract="0.89784666"
                           z3="8.34653"
                           zFract="0.34756361"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54924"
                           xFract="0.89062556"
                           y3="5.80649"
                           yFract="0.64730598"
                           z3="8.4440"
                           zFract="0.35222268"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82075"
                           xFract="0.88960892"
                           y3="8.03815"
                           yFract="0.89609085"
                           z3="8.62443"
                           zFract="0.35333381"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.51851"
                           xFract="0.28719231"
                           y3="0.95303"
                           yFract="0.10624353"
                           z3="9.73498"
                           zFract="0.44725595"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.23463"
                           xFract="0.12742691"
                           y3="6.81737"
                           yFract="0.75999862"
                           z3="9.90717"
                           zFract="0.44062866"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.3490"
                           xFract="0.79165673"
                           y3="0.27724"
                           yFract="0.03090664"
                           z3="10.00702"
                           zFract="0.44727273"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.35021"
                           xFract="0.47617053"
                           y3="4.21987"
                           yFract="0.47043"
                           z3="10.02684"
                           zFract="0.44450463"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.87821"
                           xFract="0.6636778"
                           y3="6.98454"
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                  <formula concise="H6Cl6Cu64">
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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"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06829"
                           xFract="0.06962556"
                           y3="0.60579"
                           yFract="0.06753331"
                           z3="5.37854"
                           zFract="0.24950166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35388"
                           xFract="0.06926249"
                           y3="2.85019"
                           yFract="0.31773843"
                           z3="5.53894"
                           zFract="0.24960647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67548"
                           xFract="0.32031895"
                           y3="0.62973"
                           yFract="0.07020214"
                           z3="5.51611"
                           zFract="0.24842497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92751"
                           xFract="0.31720271"
                           y3="2.86529"
                           yFract="0.31942178"
                           z3="5.7141"
                           zFract="0.25041374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22246"
                           xFract="0.14243548"
                           y3="1.30373"
                           yFract="0.14533948"
                           z3="7.59539"
                           zFract="0.34952922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49232"
                           xFract="0.14279033"
                           y3="3.50782"
                           yFract="0.39105085"
                           z3="7.76131"
                           zFract="0.35000701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81201"
                           xFract="0.39478556"
                           y3="1.26713"
                           yFract="0.14125932"
                           z3="7.79297"
                           zFract="0.35143398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11551"
                           xFract="0.39657078"
                           y3="3.50402"
                           yFract="0.39062723"
                           z3="8.01364"
                           zFract="0.35434137"/>
                     <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="3.60898"
                           xFract="0.06541901"
                           y3="5.10419"
                           yFract="0.56901376"
                           z3="5.70246"
                           zFract="0.24993034"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.88633"
                           xFract="0.06429274"
                           y3="7.34799"
                           yFract="0.819152"
                           z3="5.86021"
                           zFract="0.24993498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22546"
                           xFract="0.31892013"
                           y3="5.09374"
                           yFract="0.5678488"
                           z3="5.86459"
                           zFract="0.25004227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48431"
                           xFract="0.31687573"
                           y3="7.32187"
                           yFract="0.81624015"
                           z3="5.97148"
                           zFract="0.24772844"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76424"
                           xFract="0.14020569"
                           y3="5.76843"
                           yFract="0.64306306"
                           z3="7.88284"
                           zFract="0.34829149"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01431"
                           xFract="0.13767631"
                           y3="7.99001"
                           yFract="0.89072422"
                           z3="8.01604"
                           zFract="0.34725444"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35893"
                           xFract="0.39167323"
                           y3="5.75667"
                           yFract="0.64175206"
                           z3="8.09748"
                           zFract="0.35094431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.63296"
                           xFract="0.38745614"
                           y3="8.05035"
                           yFract="0.8974509"
                           z3="8.14541"
                           zFract="0.34569726"/>
                     <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="6.23634"
                           xFract="0.56787827"
                           y3="0.62946"
                           yFract="0.07017204"
                           z3="5.72641"
                           zFract="0.25095158"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52583"
                           xFract="0.56862909"
                           y3="2.86059"
                           yFract="0.31889782"
                           z3="5.86412"
                           zFract="0.24999748"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80732"
                           xFract="0.81825004"
                           y3="0.59616"
                           yFract="0.06645976"
                           z3="5.85194"
                           zFract="0.24950729"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11982"
                           xFract="0.8194731"
                           y3="2.85884"
                           yFract="0.31870273"
                           z3="5.9945"
                           zFract="0.24866278"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43803"
                           xFract="0.64694096"
                           y3="1.29752"
                           yFract="0.14464719"
                           z3="7.99169"
                           zFract="0.35317538"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72266"
                           xFract="0.64243909"
                           y3="3.61478"
                           yFract="0.40297473"
                           z3="8.04086"
                           zFract="0.34791683"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02983"
                           xFract="0.8978115"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="8.01736"
                           zFract="0.34691713"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30168"
                           xFract="0.89700098"
                           y3="3.52002"
                           yFract="0.39241091"
                           z3="8.23278"
                           zFract="0.34968225"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"
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                           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"/>
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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"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07351"
                           xFract="0.07034728"
                           y3="0.60188"
                           yFract="0.06709742"
                           z3="5.37595"
                           zFract="0.24937101"/>
                     <atom elementType="Cu"
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                           x3="2.34647"
                           xFract="0.06852565"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.5392"
                           zFract="0.24963949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67714"
                           xFract="0.32036835"
                           y3="0.63173"
                           yFract="0.07042509"
                           z3="5.51527"
                           zFract="0.24837723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92584"
                           xFract="0.31658925"
                           y3="2.87343"
                           yFract="0.32032922"
                           z3="5.69926"
                           zFract="0.24970526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2291"
                           xFract="0.14318062"
                           y3="1.30187"
                           yFract="0.14513213"
                           z3="7.59365"
                           zFract="0.34943113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49246"
                           xFract="0.14275"
                           y3="3.50879"
                           yFract="0.39115899"
                           z3="7.75397"
                           zFract="0.34965891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82484"
                           xFract="0.39545657"
                           y3="1.27738"
                           yFract="0.14240199"
                           z3="7.77639"
                           zFract="0.3505981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12249"
                           xFract="0.39725327"
                           y3="3.50388"
                           yFract="0.39061162"
                           z3="7.99221"
                           zFract="0.35331104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06489951"
                           y3="5.10465"
                           yFract="0.56906504"
                           z3="5.69981"
                           zFract="0.24981937"/>
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                           xFract="0.06477041"
                           y3="7.34045"
                           yFract="0.81831144"
                           z3="5.86128"
                           zFract="0.24999627"/>
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                           x3="6.22776"
                           xFract="0.31916522"
                           y3="5.09333"
                           yFract="0.56780309"
                           z3="5.86337"
                           zFract="0.2499788"/>
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                           id="a28"
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                           xFract="0.31708408"
                           y3="7.32106"
                           yFract="0.81614985"
                           z3="5.97084"
                           zFract="0.24769474"/>
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                           y3="5.75791"
                           yFract="0.6418903"
                           z3="7.86577"
                           zFract="0.34750503"/>
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                           y3="7.99064"
                           yFract="0.89079445"
                           z3="8.01639"
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                           y3="5.76546"
                           yFract="0.64273197"
                           z3="8.10348"
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                           y3="8.05068"
                           yFract="0.89748769"
                           z3="8.15254"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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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"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.07438"
                           xFract="0.07044914"
                           y3="0.60156"
                           yFract="0.06706175"
                           z3="5.37589"
                           zFract="0.2493662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34446"
                           xFract="0.06835357"
                           y3="2.85016"
                           yFract="0.31773509"
                           z3="5.54105"
                           zFract="0.24973319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67783"
                           xFract="0.32040339"
                           y3="0.6323"
                           yFract="0.07048864"
                           z3="5.51624"
                           zFract="0.24842002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92542"
                           xFract="0.31643037"
                           y3="2.87556"
                           yFract="0.32056667"
                           z3="5.69628"
                           zFract="0.24956241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23156"
                           xFract="0.14340064"
                           y3="1.30219"
                           yFract="0.1451678"
                           z3="7.5919"
                           zFract="0.34934098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49205"
                           xFract="0.14269648"
                           y3="3.50904"
                           yFract="0.39118686"
                           z3="7.75154"
                           zFract="0.3495451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82566"
                           xFract="0.39552695"
                           y3="1.27754"
                           yFract="0.14241982"
                           z3="7.77226"
                           zFract="0.35040074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12459"
                           xFract="0.39737297"
                           y3="3.50538"
                           yFract="0.39077884"
                           z3="7.98631"
                           zFract="0.3530243"/>
                     <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="3.60326"
                           xFract="0.06479779"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.69959"
                           zFract="0.24980947"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.88744"
                           xFract="0.06497201"
                           y3="7.33769"
                           yFract="0.81800375"
                           z3="5.86127"
                           zFract="0.24999896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22831"
                           xFract="0.31925115"
                           y3="5.09274"
                           yFract="0.56773732"
                           z3="5.86402"
                           zFract="0.25000884"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48784"
                           xFract="0.31725139"
                           y3="7.32125"
                           yFract="0.81617103"
                           z3="5.97165"
                           zFract="0.2477273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76583"
                           xFract="0.140988"
                           y3="5.75711"
                           yFract="0.64180111"
                           z3="7.86354"
                           zFract="0.34739582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01446"
                           xFract="0.1376636"
                           y3="7.9905"
                           yFract="0.89077884"
                           z3="8.01614"
                           zFract="0.34725791"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3510"
                           xFract="0.39034304"
                           y3="5.76682"
                           yFract="0.64288358"
                           z3="8.10392"
                           zFract="0.35125388"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.62884"
                           xFract="0.38695238"
                           y3="8.05225"
                           yFract="0.89766272"
                           z3="8.15346"
                           zFract="0.34608553"/>
                     <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="6.24649"
                           xFract="0.56875502"
                           y3="0.63134"
                           yFract="0.07038162"
                           z3="5.70327"
                           zFract="0.24982812"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52997"
                           xFract="0.5686861"
                           y3="2.86677"
                           yFract="0.31958677"
                           z3="5.85919"
                           zFract="0.24974277"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81222"
                           xFract="0.81895304"
                           y3="0.59203"
                           yFract="0.06599935"
                           z3="5.85413"
                           zFract="0.24960331"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12388"
                           xFract="0.8195568"
                           y3="2.8644"
                           yFract="0.31932256"
                           z3="5.98912"
                           zFract="0.24838811"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44913"
                           xFract="0.64842875"
                           y3="1.29005"
                           yFract="0.14381444"
                           z3="7.98299"
                           zFract="0.35274563"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73338"
                           xFract="0.64356974"
                           y3="3.61308"
                           yFract="0.40278521"
                           z3="8.03988"
                           zFract="0.34784253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03766"
                           xFract="0.89884104"
                           y3="1.28657"
                           yFract="0.14342649"
                           z3="7.9949"
                           zFract="0.34584376"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29373"
                           xFract="0.89589654"
                           y3="3.52607"
                           yFract="0.39308536"
                           z3="8.2273"
                           zFract="0.34943671"/>
                     <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="8.80927"
                           xFract="0.56651387"
                           y3="5.1328"
                           yFract="0.5722032"
                           z3="5.98679"
                           zFract="0.2482831"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10363"
                           xFract="0.56729285"
                           y3="7.3719"
                           yFract="0.82181748"
                           z3="6.14058"
                           zFract="0.2480598"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38621"
                           xFract="0.81593465"
                           y3="5.1270"
                           yFract="0.57155661"
                           z3="6.18453"
                           zFract="0.25018036"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69055"
                           xFract="0.81974688"
                           y3="7.32885"
                           yFract="0.81701827"
                           z3="6.38425"
                           zFract="0.25215605"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94539"
                           xFract="0.63517671"
                           y3="5.8740"
                           yFract="0.65483198"
                           z3="8.2869"
                           zFract="0.35221617"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25853"
                           xFract="0.6401589"
                           y3="8.0701"
                           yFract="0.89965263"
                           z3="8.31633"
                           zFract="0.34614697"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52032"
                           xFract="0.88729915"
                           y3="5.81605"
                           yFract="0.64837173"
                           z3="8.48716"
                           zFract="0.35432514"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83636"
                           xFract="0.89263996"
                           y3="8.01074"
                           yFract="0.89303519"
                           z3="8.6226"
                           zFract="0.35324826"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.56083"
                           xFract="0.28846217"
                           y3="1.00383"
                           yFract="0.1119067"
                           z3="9.69675"
                           zFract="0.44524647"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.25331"
                           xFract="0.13240454"
                           y3="6.76025"
                           yFract="0.7536309"
                           z3="9.89344"
                           zFract="0.44002279"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.24749"
                           xFract="0.78612577"
                           y3="0.20014"
                           yFract="0.02231155"
                           z3="9.9888"
                           zFract="0.44683534"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.32819"
                           xFract="0.47712618"
                           y3="4.16433"
                           yFract="0.46423842"
                           z3="9.99216"
                           zFract="0.44302578"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.93975"
                           xFract="0.67099316"
                           y3="6.95993"
                           yFract="0.77589117"
                           z3="10.27096"
                           zFract="0.44108093"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.48149"
                           xFract="0.98013204"
                           y3="4.07673"
                           yFract="0.45447279"
                           z3="10.2485"
                           zFract="0.4403885"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.05855"
                           xFract="0.47824251"
                           y3="1.93413"
                           yFract="0.2156163"
                           z3="8.69617"
                           zFract="0.38930862"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.81608"
                           xFract="0.73278315"
                           y3="2.15049"
                           yFract="0.23973606"
                           z3="8.66275"
                           zFract="0.37941465"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.98575"
                           xFract="0.72592931"
                           y3="4.30999"
                           yFract="0.48047655"
                           z3="8.92479"
                           zFract="0.38478803"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.73972"
                           xFract="0.2243374"
                           y3="4.21071"
                           yFract="0.46940885"
                           z3="8.59464"
                           zFract="0.38452489"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.5175"
                           xFract="0.45616621"
                           y3="6.61204"
                           yFract="0.73710848"
                           z3="8.96198"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" 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 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="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 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 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07711"
                           xFract="0.07087241"
                           y3="0.59869"
                           yFract="0.0667418"
                           z3="5.37338"
                           zFract="0.24924477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34061"
                           xFract="0.06797197"
                           y3="2.85033"
                           yFract="0.31775404"
                           z3="5.54706"
                           zFract="0.25002738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6824"
                           xFract="0.32065579"
                           y3="0.63571"
                           yFract="0.07086878"
                           z3="5.5189"
                           zFract="0.24852656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92361"
                           xFract="0.31599775"
                           y3="2.8802"
                           yFract="0.32108394"
                           z3="5.68911"
                           zFract="0.24922182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23476"
                           xFract="0.1436922"
                           y3="1.30251"
                           yFract="0.14520347"
                           z3="7.58423"
                           zFract="0.34896958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48627"
                           xFract="0.14172072"
                           y3="3.51655"
                           yFract="0.39202407"
                           z3="7.74772"
                           zFract="0.34936912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83495"
                           xFract="0.39631557"
                           y3="1.27951"
                           yFract="0.14263944"
                           z3="7.75557"
                           zFract="0.34958372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12799"
                           xFract="0.39768831"
                           y3="3.50562"
                           yFract="0.3908056"
                           z3="7.97146"
                           zFract="0.35231391"/>
                     <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="3.59899"
                           xFract="0.06422288"
                           y3="5.10834"
                           yFract="0.5694764"
                           z3="5.70122"
                           zFract="0.24989377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89277"
                           xFract="0.06582874"
                           y3="7.33154"
                           yFract="0.81731815"
                           z3="5.85791"
                           zFract="0.24983543"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23203"
                           xFract="0.31960686"
                           y3="5.09281"
                           yFract="0.56774512"
                           z3="5.86333"
                           zFract="0.24996546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49544"
                           xFract="0.31777446"
                           y3="7.32506"
                           yFract="0.81659577"
                           z3="5.97707"
                           zFract="0.24795456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7682"
                           xFract="0.14136647"
                           y3="5.75442"
                           yFract="0.64150123"
                           z3="7.86625"
                           zFract="0.34752125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.01855"
                           xFract="0.13759361"
                           y3="7.99888"
                           yFract="0.89171304"
                           z3="8.0199"
                           zFract="0.34740939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35539"
                           xFract="0.39066689"
                           y3="5.76863"
                           yFract="0.64308536"
                           z3="8.11509"
                           zFract="0.35176486"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.62689"
                           xFract="0.38615248"
                           y3="8.06326"
                           yFract="0.89889011"
                           z3="8.1578"
                           zFract="0.3462774"/>
                     <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="6.24857"
                           xFract="0.56900051"
                           y3="0.63054"
                           yFract="0.07029243"
                           z3="5.7003"
                           zFract="0.24968342"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53194"
                           xFract="0.5686283"
                           y3="2.87124"
                           yFract="0.32008508"
                           z3="5.8538"
                           zFract="0.24947548"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81484"
                           xFract="0.81929626"
                           y3="0.59041"
                           yFract="0.06581875"
                           z3="5.84058"
                           zFract="0.24895958"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12426"
                           xFract="0.81937585"
                           y3="2.86832"
                           yFract="0.31975956"
                           z3="5.98632"
                           zFract="0.24824845"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44576"
                           xFract="0.64830069"
                           y3="1.28649"
                           yFract="0.14341757"
                           z3="7.97938"
                           zFract="0.35259109"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74069"
                           xFract="0.64393873"
                           y3="3.61916"
                           yFract="0.40346301"
                           z3="8.03874"
                           zFract="0.34775754"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04395"
                           xFract="0.89980502"
                           y3="1.28016"
                           yFract="0.1427119"
                           z3="7.97585"
                           zFract="0.34493811"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29026"
                           xFract="0.89529456"
                           y3="3.53087"
                           yFract="0.39362046"
                           z3="8.23437"
                           zFract="0.34977205"/>
                     <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="8.80781"
                           xFract="0.56624612"
                           y3="5.13508"
                           yFract="0.57245737"
                           z3="5.99063"
                           zFract="0.24846456"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09908"
                           xFract="0.56671365"
                           y3="7.37441"
                           yFract="0.82209729"
                           z3="6.14038"
                           zFract="0.24805931"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38032"
                           xFract="0.81516427"
                           y3="5.13062"
                           yFract="0.57196017"
                           z3="6.18394"
                           zFract="0.25016349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69046"
                           xFract="0.81993365"
                           y3="7.32533"
                           yFract="0.81662587"
                           z3="6.38057"
                           zFract="0.25198868"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9307"
                           xFract="0.6337456"
                           y3="5.8742"
                           yFract="0.65485427"
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.0824"
                           xFract="0.07167475"
                           y3="0.59345"
                           yFract="0.06615765"
                           z3="5.36071"
                           zFract="0.24864088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33942"
                           xFract="0.0675543"
                           y3="2.85578"
                           yFract="0.3183616"
                           z3="5.54367"
                           zFract="0.24986188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68507"
                           xFract="0.32062623"
                           y3="0.64089"
                           yFract="0.07144625"
                           z3="5.51193"
                           zFract="0.24818157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92133"
                           xFract="0.31562464"
                           y3="2.88295"
                           yFract="0.32139051"
                           z3="5.68678"
                           zFract="0.24911395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23111"
                           xFract="0.14315057"
                           y3="1.30591"
                           yFract="0.1455825"
                           z3="7.58243"
                           zFract="0.34888956"/>
                     <atom elementType="Cu"
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                           x3="3.48225"
                           xFract="0.14103282"
                           y3="3.52194"
                           yFract="0.39262495"
                           z3="7.74516"
                           zFract="0.34925102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8353"
                           xFract="0.39591681"
                           y3="1.2873"
                           yFract="0.14350787"
                           z3="7.73948"
                           zFract="0.34881106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13114"
                           xFract="0.3977579"
                           y3="3.50985"
                           yFract="0.39127716"
                           z3="7.96611"
                           zFract="0.35204551"/>
                     <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"
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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"
                           x3="3.59349"
                           xFract="0.06357072"
                           y3="5.11051"
                           yFract="0.56971831"
                           z3="5.70608"
                           zFract="0.25013516"/>
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                           id="a26"
                           x3="4.90038"
                           xFract="0.06633557"
                           y3="7.33566"
                           yFract="0.81777745"
                           z3="5.85906"
                           zFract="0.24986081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23669"
                           xFract="0.3196114"
                           y3="5.10084"
                           yFract="0.5686403"
                           z3="5.86115"
                           zFract="0.24983581"/>
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                           x3="7.49737"
                           xFract="0.31782831"
                           y3="7.32745"
                           yFract="0.8168622"
                           z3="5.98119"
                           zFract="0.24813926"/>
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                           xFract="0.14090619"
                           y3="5.75357"
                           yFract="0.64140647"
                           z3="7.86773"
                           zFract="0.3476076"/>
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                           xFract="0.13765206"
                           y3="8.00345"
                           yFract="0.8922225"
                           z3="8.0193"
                           zFract="0.34736415"/>
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                           x3="7.36291"
                           xFract="0.39152597"
                           y3="5.76625"
                           yFract="0.64282004"
                           z3="8.13663"
                           zFract="0.35276273"/>
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                           xFract="0.38543877"
                           y3="8.06767"
                           yFract="0.89938173"
                           z3="8.17321"
                           zFract="0.34701061"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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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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                           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="6.25184"
                           xFract="0.56924108"
                           y3="0.6319"
                           yFract="0.07044405"
                           z3="5.7009"
                           zFract="0.2497"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53572"
                           xFract="0.56917639"
                           y3="2.86795"
                           yFract="0.31971831"
                           z3="5.8515"
                           zFract="0.24936163"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81529"
                           xFract="0.81937308"
                           y3="0.58981"
                           yFract="0.06575186"
                           z3="5.82276"
                           zFract="0.24811908"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12229"
                           xFract="0.8189844"
                           y3="2.87194"
                           yFract="0.32016312"
                           z3="5.98133"
                           zFract="0.24801281"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45726"
                           xFract="0.64866099"
                           y3="1.30002"
                           yFract="0.14492589"
                           z3="7.97163"
                           zFract="0.3521699"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73472"
                           xFract="0.64431067"
                           y3="3.60207"
                           yFract="0.40155782"
                           z3="8.04799"
                           zFract="0.34823944"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04986"
                           xFract="0.90015141"
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                           yFract="0.14316339"
                           z3="7.95592"
                           zFract="0.34397461"/>
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               <molecule id="calculation.position.25">
                  <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="1.08586"
                           xFract="0.07198255"
                           y3="0.59393"
                           yFract="0.06621116"
                           z3="5.35481"
                           zFract="0.24835191"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33791"
                           xFract="0.06729116"
                           y3="2.85789"
                           yFract="0.31859683"
                           z3="5.54099"
                           zFract="0.24973635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68327"
                           xFract="0.32045501"
                           y3="0.64084"
                           yFract="0.07144067"
                           z3="5.50975"
                           zFract="0.24808406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92217"
                           xFract="0.3155298"
                           y3="2.88612"
                           yFract="0.3217439"
                           z3="5.6867"
                           zFract="0.24910246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22909"
                           xFract="0.14271375"
                           y3="1.31026"
                           yFract="0.14606744"
                           z3="7.58069"
                           zFract="0.34880608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48145"
                           xFract="0.14102934"
                           y3="3.52061"
                           yFract="0.39247668"
                           z3="7.74222"
                           zFract="0.34911693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83007"
                           xFract="0.39536628"
                           y3="1.28811"
                           yFract="0.14359816"
                           z3="7.73123"
                           zFract="0.34843582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13496"
                           xFract="0.39774011"
                           y3="3.51682"
                           yFract="0.39205417"
                           z3="7.9602"
                           zFract="0.35174419"/>
                     <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="3.59374"
                           xFract="0.06345717"
                           y3="5.11299"
                           yFract="0.56999478"
                           z3="5.70744"
                           zFract="0.25019442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90074"
                           xFract="0.06622655"
                           y3="7.33825"
                           yFract="0.81806618"
                           z3="5.85953"
                           zFract="0.24987761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23747"
                           xFract="0.31947356"
                           y3="5.10468"
                           yFract="0.56906839"
                           z3="5.86275"
                           zFract="0.24990259"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49946"
                           xFract="0.31808087"
                           y3="7.32654"
                           yFract="0.81676076"
                           z3="5.98403"
                           zFract="0.24826865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76278"
                           xFract="0.14072427"
                           y3="5.75655"
                           yFract="0.64173868"
                           z3="7.86942"
                           zFract="0.3476828"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02319"
                           xFract="0.13781945"
                           y3="8.00289"
                           yFract="0.89216008"
                           z3="8.01982"
                           zFract="0.34738553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35656"
                           xFract="0.39119702"
                           y3="5.76112"
                           yFract="0.64224814"
                           z3="8.14339"
                           zFract="0.35310836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.61873"
                           xFract="0.38473176"
                           y3="8.07464"
                           yFract="0.90015875"
                           z3="8.18066"
                           zFract="0.34735978"/>
                     <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="6.25335"
                           xFract="0.56929708"
                           y3="0.63352"
                           yFract="0.07062464"
                           z3="5.70031"
                           zFract="0.24966512"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53567"
                           xFract="0.56925708"
                           y3="2.86641"
                           yFract="0.31954663"
                           z3="5.85087"
                           zFract="0.24933464"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81574"
                           xFract="0.81938881"
                           y3="0.59031"
                           yFract="0.0658076"
                           z3="5.8190"
                           zFract="0.24793966"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12203"
                           xFract="0.81884932"
                           y3="2.87392"
                           yFract="0.32038385"
                           z3="5.98001"
                           zFract="0.24794802"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46961"
                           xFract="0.6499231"
                           y3="1.29879"
                           yFract="0.14478877"
                           z3="7.96697"
                           zFract="0.3519166"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7348"
                           xFract="0.64446556"
                           y3="3.59942"
                           yFract="0.4012624"
                           z3="8.05243"
                           zFract="0.34845298"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.05515"
                           xFract="0.90066942"
                           y3="1.28409"
                           yFract="0.14315002"
                           z3="7.94386"
                           zFract="0.34339092"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28378"
                           xFract="0.89472482"
                           y3="3.52985"
                           yFract="0.39350675"
                           z3="8.24519"
                           zFract="0.35030261"/>
                     <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="8.80354"
                           xFract="0.56610658"
                           y3="5.13016"
                           yFract="0.57190889"
                           z3="6.00047"
                           zFract="0.24894905"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0991"
                           xFract="0.56636907"
                           y3="7.38065"
                           yFract="0.82279292"
                           z3="6.14724"
                           zFract="0.24837227"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37853"
                           xFract="0.81502567"
                           y3="5.1300"
                           yFract="0.57189105"
                           z3="6.19061"
                           zFract="0.25048418"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68944"
                           xFract="0.8198345"
                           y3="7.32534"
                           yFract="0.81662698"
                           z3="6.37705"
                           zFract="0.25182564"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.91537"
                           xFract="0.63200663"
                           y3="5.87883"
                           yFract="0.65537042"
                           z3="8.28391"
                           zFract="0.35215375"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25903"
                           xFract="0.64019835"
                           y3="8.07026"
                           yFract="0.89967047"
                           z3="8.30475"
                           zFract="0.34559927"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51543"
                           xFract="0.88663932"
                           y3="5.81942"
                           yFract="0.64874741"
                           z3="8.50599"
                           zFract="0.35522145"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83694"
                           xFract="0.8923384"
                           y3="8.01718"
                           yFract="0.89375312"
                           z3="8.58469"
                           zFract="0.35144839"/>
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                           id="a65"
                           x3="3.62681"
                           xFract="0.29651047"
                           y3="0.97375"
                           yFract="0.10855339"
                           z3="9.68042"
                           zFract="0.44433636"/>
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                           id="a66"
                           x3="5.26267"
                           xFract="0.13306277"
                           y3="6.76469"
                           yFract="0.75412587"
                           z3="9.88828"
                           zFract="0.43974508"/>
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                           id="a67"
                           x3="8.18297"
                           xFract="0.78173149"
                           y3="0.16696"
                           yFract="0.01861266"
                           z3="9.96593"
                           zFract="0.44599862"/>
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                           id="a68"
                           x3="7.33059"
                           xFract="0.47995425"
                           y3="4.11758"
                           yFract="0.45902674"
                           z3="9.99676"
                           zFract="0.44331382"/>
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                           id="a69"
                           x3="10.94838"
                           xFract="0.67549076"
                           y3="6.89396"
                           yFract="0.76853685"
                           z3="10.23498"
                           zFract="0.43946976"/>
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                           xFract="0.98263323"
                           y3="4.0155"
                           yFract="0.44764689"
                           z3="10.24728"
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                           xFract="0.45059672"
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                           xFract="0.20136098"
                           y3="8.7827"
                           yFract="0.97909309"
                           z3="8.89153"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           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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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08864"
                           xFract="0.07222963"
                           y3="0.59432"
                           yFract="0.06625464"
                           z3="5.35008"
                           zFract="0.24812022"/>
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                           xFract="0.06708091"
                           y3="2.85957"
                           yFract="0.31878411"
                           z3="5.53883"
                           zFract="0.24963519"/>
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                           xFract="0.32031707"
                           y3="0.6408"
                           yFract="0.07143622"
                           z3="5.5080"
                           zFract="0.2480058"/>
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                           xFract="0.31545449"
                           y3="2.88866"
                           yFract="0.32202706"
                           z3="5.68664"
                           zFract="0.24909342"/>
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                           yFract="0.14645428"
                           z3="7.5793"
                           zFract="0.34873943"/>
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                           xFract="0.14102537"
                           y3="3.51955"
                           yFract="0.39235851"
                           z3="7.73986"
                           zFract="0.3490093"/>
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                           xFract="0.39492419"
                           y3="1.28876"
                           yFract="0.14367063"
                           z3="7.72464"
                           zFract="0.34813613"/>
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                           y3="3.5224"
                           yFract="0.39267623"
                           z3="7.95548"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.96452"
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                           yFract="0.56941063"
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                           yFract="0.81667938"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.09112"
                           xFract="0.07237217"
                           y3="0.59607"
                           yFract="0.06644973"
                           z3="5.34869"
                           zFract="0.2480446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33674"
                           xFract="0.06703702"
                           y3="2.86043"
                           yFract="0.31887999"
                           z3="5.53727"
                           zFract="0.24956009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67866"
                           xFract="0.32011601"
                           y3="0.63892"
                           yFract="0.07122663"
                           z3="5.50881"
                           zFract="0.24805625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92446"
                           xFract="0.31544352"
                           y3="2.89166"
                           yFract="0.3223615"
                           z3="5.68525"
                           zFract="0.24901823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22658"
                           xFract="0.14198467"
                           y3="1.31902"
                           yFract="0.147044"
                           z3="7.57471"
                           zFract="0.34851674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48185"
                           xFract="0.14107745"
                           y3="3.52044"
                           yFract="0.39245773"
                           z3="7.73947"
                           zFract="0.3489864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82829"
                           xFract="0.39505872"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.72034"
                           zFract="0.34792342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14101"
                           xFract="0.39816833"
                           y3="3.51964"
                           yFract="0.39236854"
                           z3="7.94721"
                           zFract="0.35110955"/>
                     <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="3.59701"
                           xFract="0.0635106"
                           y3="5.11772"
                           yFract="0.57052208"
                           z3="5.70783"
                           zFract="0.25019547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89917"
                           xFract="0.06586932"
                           y3="7.34195"
                           yFract="0.81847866"
                           z3="5.85888"
                           zFract="0.24984531"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23631"
                           xFract="0.31909987"
                           y3="5.10939"
                           yFract="0.56959346"
                           z3="5.86509"
                           zFract="0.2500084"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50415"
                           xFract="0.31869193"
                           y3="7.3237"
                           yFract="0.81644415"
                           z3="5.99008"
                           zFract="0.24854512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76203"
                           xFract="0.14029082"
                           y3="5.76305"
                           yFract="0.6424633"
                           z3="7.87464"
                           zFract="0.34792023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02708"
                           xFract="0.13824268"
                           y3="8.00204"
                           yFract="0.89206532"
                           z3="8.02207"
                           zFract="0.34748181"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34748"
                           xFract="0.39030043"
                           y3="5.76146"
                           yFract="0.64228605"
                           z3="8.1527"
                           zFract="0.35357295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.61261"
                           xFract="0.38379199"
                           y3="8.08091"
                           yFract="0.90085773"
                           z3="8.19387"
                           zFract="0.34798981"/>
                     <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="6.25348"
                           xFract="0.56921247"
                           y3="0.63527"
                           yFract="0.07081973"
                           z3="5.69809"
                           zFract="0.24955715"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53442"
                           xFract="0.56912847"
                           y3="2.86655"
                           yFract="0.31956224"
                           z3="5.85047"
                           zFract="0.24931915"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81799"
                           xFract="0.81949691"
                           y3="0.59228"
                           yFract="0.06602722"
                           z3="5.81695"
                           zFract="0.24783322"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12154"
                           xFract="0.81859482"
                           y3="2.87765"
                           yFract="0.32079967"
                           z3="5.97769"
                           zFract="0.24783382"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.47967"
                           xFract="0.6511099"
                           y3="1.29493"
                           yFract="0.14435846"
                           z3="7.96091"
                           zFract="0.35160829"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73662"
                           xFract="0.64495968"
                           y3="3.59369"
                           yFract="0.40062362"
                           z3="8.0578"
                           zFract="0.34871049"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06247"
                           xFract="0.9014592"
                           y3="1.28261"
                           yFract="0.14298503"
                           z3="7.92634"
                           zFract="0.34254621"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28115"
                           xFract="0.89461497"
                           y3="3.52725"
                           yFract="0.3932169"
                           z3="8.24074"
                           zFract="0.35010473"/>
                     <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="8.80249"
                           xFract="0.56615835"
                           y3="5.1274"
                           yFract="0.57160121"
                           z3="6.00693"
                           zFract="0.24926128"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09655"
                           xFract="0.56610203"
                           y3="7.38102"
                           yFract="0.82283417"
                           z3="6.14877"
                           zFract="0.24845115"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37796"
                           xFract="0.81496502"
                           y3="5.1301"
                           yFract="0.5719022"
                           z3="6.19528"
                           zFract="0.25070584"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68921"
                           xFract="0.81973841"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="6.37084"
                           zFract="0.25153128"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.90557"
                           xFract="0.6309527"
                           y3="5.88075"
                           yFract="0.65558447"
                           z3="8.28381"
                           zFract="0.35217411"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25729"
                           xFract="0.63984579"
                           y3="8.07358"
                           yFract="0.90004058"
                           z3="8.31074"
                           zFract="0.34588117"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51424"
                           xFract="0.88658426"
                           y3="5.81834"
                           yFract="0.64862702"
                           z3="8.50531"
                           zFract="0.35519462"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83945"
                           xFract="0.89239167"
                           y3="8.02059"
                           yFract="0.89413327"
                           z3="8.5770"
                           zFract="0.35107287"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.66402"
                           xFract="0.30212536"
                           y3="0.93741"
                           yFract="0.10450222"
                           z3="9.68228"
                           zFract="0.44437738"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.26622"
                           xFract="0.13313438"
                           y3="6.76958"
                           yFract="0.754671"
                           z3="9.8940"
                           zFract="0.43999636"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.15857"
                           xFract="0.78006369"
                           y3="0.15452"
                           yFract="0.01722585"
                           z3="9.9503"
                           zFract="0.44535285"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.32879"
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                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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>
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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="1.09443"
                           xFract="0.07262216"
                           y3="0.59733"
                           yFract="0.06659019"
                           z3="5.34645"
                           zFract="0.24792733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3386"
                           xFract="0.06709187"
                           y3="2.86268"
                           yFract="0.31913081"
                           z3="5.53458"
                           zFract="0.24942413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67484"
                           xFract="0.31990835"
                           y3="0.63601"
                           yFract="0.07090223"
                           z3="5.51113"
                           zFract="0.24818152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92565"
                           xFract="0.31538863"
                           y3="2.89472"
                           yFract="0.32270263"
                           z3="5.68204"
                           zFract="0.24885834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22802"
                           xFract="0.14173181"
                           y3="1.32608"
                           yFract="0.14783105"
                           z3="7.56693"
                           zFract="0.34813397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48439"
                           xFract="0.14115139"
                           y3="3.52353"
                           yFract="0.3928022"
                           z3="7.7391"
                           zFract="0.34895646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82929"
                           xFract="0.39506431"
                           y3="1.29219"
                           yFract="0.144053"
                           z3="7.7139"
                           zFract="0.34761415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14251"
                           xFract="0.39830333"
                           y3="3.51982"
                           yFract="0.39238861"
                           z3="7.93615"
                           zFract="0.35058345"/>
                     <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="3.60148"
                           xFract="0.06371501"
                           y3="5.12182"
                           yFract="0.57097915"
                           z3="5.70708"
                           zFract="0.25014037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89759"
                           xFract="0.06555388"
                           y3="7.34488"
                           yFract="0.81880529"
                           z3="5.85814"
                           zFract="0.24981009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23336"
                           xFract="0.31865701"
                           y3="5.11223"
                           yFract="0.56991006"
                           z3="5.86641"
                           zFract="0.25007441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5077"
                           xFract="0.31918225"
                           y3="7.32105"
                           yFract="0.81614873"
                           z3="5.9959"
                           zFract="0.24881371"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76031"
                           xFract="0.13979081"
                           y3="5.76906"
                           yFract="0.64313329"
                           z3="7.8805"
                           zFract="0.34819145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02889"
                           xFract="0.1384393"
                           y3="8.00165"
                           yFract="0.89202184"
                           z3="8.02309"
                           zFract="0.34752534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34134"
                           xFract="0.38940815"
                           y3="5.76684"
                           yFract="0.64288581"
                           z3="8.15838"
                           zFract="0.35384949"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.60767"
                           xFract="0.3830618"
                           y3="8.08546"
                           yFract="0.90136496"
                           z3="8.20688"
                           zFract="0.34860989"/>
                     <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="6.25129"
                           xFract="0.56905186"
                           y3="0.63435"
                           yFract="0.07071717"
                           z3="5.69508"
                           zFract="0.24942308"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53337"
                           xFract="0.56888315"
                           y3="2.86914"
                           yFract="0.31985097"
                           z3="5.84999"
                           zFract="0.24929522"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82038"
                           xFract="0.8195669"
                           y3="0.59518"
                           yFract="0.06635051"
                           z3="5.81795"
                           zFract="0.24786863"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12101"
                           xFract="0.81834035"
                           y3="2.88131"
                           yFract="0.32120768"
                           z3="5.97461"
                           zFract="0.24768401"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.48163"
                           xFract="0.65147373"
                           y3="1.29179"
                           yFract="0.14400841"
                           z3="7.95658"
                           zFract="0.35140372"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73683"
                           xFract="0.64542978"
                           y3="3.58559"
                           yFract="0.39972063"
                           z3="8.06113"
                           zFract="0.34888042"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06405"
                           xFract="0.90165913"
                           y3="1.28176"
                           yFract="0.14289027"
                           z3="7.9173"
                           zFract="0.34211683"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28139"
                           xFract="0.89463706"
                           y3="3.52727"
                           yFract="0.39321913"
                           z3="8.23464"
                           zFract="0.34981639"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
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                           yFract="0.99343384"
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                           y3="2.89516"
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                           z3="5.67651"
                           zFract="0.24860009"/>
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                           y3="7.31929"
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                           z3="6.0023"
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                           z3="8.02074"
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                           z3="8.16398"
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                           z3="1.74864"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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="1.10243"
                           xFract="0.07362482"
                           y3="0.5932"
                           yFract="0.06612978"
                           z3="5.33843"
                           zFract="0.247533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35495"
                           xFract="0.06796376"
                           y3="2.87544"
                           yFract="0.3205533"
                           z3="5.52408"
                           zFract="0.24886057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66818"
                           xFract="0.31980155"
                           y3="0.62634"
                           yFract="0.06982422"
                           z3="5.52496"
                           zFract="0.24886897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92229"
                           xFract="0.31499109"
                           y3="2.89603"
                           yFract="0.32284866"
                           z3="5.66544"
                           zFract="0.24808316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24878"
                           xFract="0.14278732"
                           y3="1.34321"
                           yFract="0.1497407"
                           z3="7.53723"
                           zFract="0.34664512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49808"
                           xFract="0.14136243"
                           y3="3.54356"
                           yFract="0.39503514"
                           z3="7.7392"
                           zFract="0.34888822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81718"
                           xFract="0.39394646"
                           y3="1.29124"
                           yFract="0.1439471"
                           z3="7.69362"
                           zFract="0.34669449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1297"
                           xFract="0.39562791"
                           y3="3.5457"
                           yFract="0.39527371"
                           z3="7.90919"
                           zFract="0.34930604"/>
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                           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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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61485"
                           xFract="0.06429662"
                           y3="5.13462"
                           yFract="0.57240609"
                           z3="5.70651"
                           zFract="0.25005353"/>
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                           id="a26"
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                           xFract="0.06507956"
                           y3="7.35699"
                           yFract="0.82015531"
                           z3="5.8606"
                           zFract="0.24989994"/>
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                           id="a27"
                           x3="6.22253"
                           xFract="0.31699096"
                           y3="5.12338"
                           yFract="0.57115306"
                           z3="5.86893"
                           zFract="0.25020585"/>
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                           id="a28"
                           x3="7.51316"
                           xFract="0.32000435"
                           y3="7.31575"
                           yFract="0.81555789"
                           z3="6.01511"
                           zFract="0.24971255"/>
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                           x3="4.7503"
                           xFract="0.13782309"
                           y3="5.78707"
                           yFract="0.64514104"
                           z3="7.89933"
                           zFract="0.34907808"/>
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                           xFract="0.13765765"
                           y3="8.0018"
                           yFract="0.89203856"
                           z3="8.01604"
                           zFract="0.34721576"/>
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                           x3="7.32126"
                           xFract="0.38694236"
                           y3="5.77629"
                           yFract="0.64393929"
                           z3="8.17517"
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                           x3="8.59373"
                           xFract="0.37977793"
                           y3="8.12033"
                           yFract="0.90525226"
                           z3="8.26034"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="1.10008"
                           xFract="0.07333047"
                           y3="0.59441"
                           yFract="0.06626467"
                           z3="5.34079"
                           zFract="0.24764904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35014"
                           xFract="0.0677076"
                           y3="2.87168"
                           yFract="0.32013413"
                           z3="5.52717"
                           zFract="0.24902642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67014"
                           xFract="0.31983275"
                           y3="0.62919"
                           yFract="0.07014194"
                           z3="5.52089"
                           zFract="0.24866665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92328"
                           xFract="0.31510845"
                           y3="2.89564"
                           yFract="0.32280519"
                           z3="5.67033"
                           zFract="0.24831152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24267"
                           xFract="0.14247658"
                           y3="1.33817"
                           yFract="0.14917884"
                           z3="7.54597"
                           zFract="0.34708325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49404"
                           xFract="0.14129954"
                           y3="3.53766"
                           yFract="0.39437741"
                           z3="7.73917"
                           zFract="0.34890832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82075"
                           xFract="0.394276"
                           y3="1.29152"
                           yFract="0.14397831"
                           z3="7.69959"
                           zFract="0.3469652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13347"
                           xFract="0.39641549"
                           y3="3.53808"
                           yFract="0.39442423"
                           z3="7.91713"
                           zFract="0.34968225"/>
                     <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="3.61091"
                           xFract="0.06412511"
                           y3="5.13085"
                           yFract="0.57198581"
                           z3="5.70668"
                           zFract="0.25007922"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89904"
                           xFract="0.06521981"
                           y3="7.35342"
                           yFract="0.81975733"
                           z3="5.85987"
                           zFract="0.24987321"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22572"
                           xFract="0.31748146"
                           y3="5.1201"
                           yFract="0.5707874"
                           z3="5.86819"
                           zFract="0.25016723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51155"
                           xFract="0.3197621"
                           y3="7.31731"
                           yFract="0.8157318"
                           z3="6.00945"
                           zFract="0.24944772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75324"
                           xFract="0.1384016"
                           y3="5.78177"
                           yFract="0.6445502"
                           z3="7.89379"
                           zFract="0.34881724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02325"
                           xFract="0.13788856"
                           y3="8.00175"
                           yFract="0.89203299"
                           z3="8.01811"
                           zFract="0.34730664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32717"
                           xFract="0.38766802"
                           y3="5.77351"
                           yFract="0.64362938"
                           z3="8.17023"
                           zFract="0.35443796"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.59784"
                           xFract="0.38074552"
                           y3="8.11006"
                           yFract="0.90410736"
                           z3="8.2446"
                           zFract="0.35037565"/>
                     <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="6.2441"
                           xFract="0.56883941"
                           y3="0.62566"
                           yFract="0.06974841"
                           z3="5.68671"
                           zFract="0.2490637"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53418"
                           xFract="0.56852664"
                           y3="2.87697"
                           yFract="0.32072386"
                           z3="5.84627"
                           zFract="0.24910441"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82393"
                           xFract="0.81943138"
                           y3="0.6038"
                           yFract="0.06731147"
                           z3="5.81837"
                           zFract="0.24786379"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11934"
                           xFract="0.81762971"
                           y3="2.8912"
                           yFract="0.32231022"
                           z3="5.96285"
                           zFract="0.24711784"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4930"
                           xFract="0.65269108"
                           y3="1.28966"
                           yFract="0.14377096"
                           z3="7.94366"
                           zFract="0.3507653"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72736"
                           xFract="0.64612977"
                           y3="3.5565"
                           yFract="0.39647769"
                           z3="8.07111"
                           zFract="0.34942688"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0549"
                           xFract="0.90060028"
                           y3="1.2849"
                           yFract="0.14324031"
                           z3="7.90854"
                           zFract="0.34172496"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2842"
                           xFract="0.89446444"
                           y3="3.53527"
                           yFract="0.39411097"
                           z3="8.22278"
                           zFract="0.34923572"/>
                     <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="8.79876"
                           xFract="0.56615097"
                           y3="5.12104"
                           yFract="0.57089219"
                           z3="6.01684"
                           zFract="0.24974991"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0905"
                           xFract="0.56561272"
                           y3="7.3793"
                           yFract="0.82264243"
                           z3="6.15948"
                           zFract="0.24897646"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38126"
                           xFract="0.81473481"
                           y3="5.13999"
                           yFract="0.57300474"
                           z3="6.19772"
                           zFract="0.25079485"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67087"
                           xFract="0.8171887"
                           y3="7.34066"
                           yFract="0.81833485"
                           z3="6.36767"
                           zFract="0.25141137"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.87774"
                           xFract="0.62781216"
                           y3="5.88886"
                           yFract="0.65648857"
                           z3="8.28943"
                           zFract="0.35250585"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25032"
                           xFract="0.63871057"
                           y3="8.08189"
                           yFract="0.90096698"
                           z3="8.34919"
                           zFract="0.34770031"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.50372"
                           xFract="0.88635589"
                           y3="5.80414"
                           yFract="0.647044"
                           z3="8.49213"
                           zFract="0.35462726"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84705"
                           xFract="0.89338232"
                           y3="8.01598"
                           yFract="0.89361935"
                           z3="8.56615"
                           zFract="0.35054706"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.81002"
                           xFract="0.3261318"
                           y3="0.75925"
                           yFract="0.08464099"
                           z3="9.69284"
                           zFract="0.44475155"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.27732"
                           xFract="0.13411851"
                           y3="6.77118"
                           yFract="0.75484937"
                           z3="9.92107"
                           zFract="0.441238"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.06687"
                           xFract="0.77404274"
                           y3="0.10332"
                           yFract="0.01151809"
                           z3="9.91329"
                           zFract="0.44395796"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30799"
                           xFract="0.47911238"
                           y3="4.0934"
                           yFract="0.45633116"
                           z3="10.01266"
                           zFract="0.4441691"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.98475"
                           xFract="0.68531312"
                           y3="6.78039"
                           yFract="0.7558761"
                           z3="10.22422"
                           zFract="0.43904716"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.4695"
                           xFract="0.99168521"
                           y3="3.84781"
                           yFract="0.42895285"
                           z3="10.24643"
                           zFract="0.44070782"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.09967"
                           xFract="0.48073301"
                           y3="1.96086"
                           yFract="0.21859616"
                           z3="8.52625"
                           zFract="0.38113367"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.9675"
                           xFract="0.74980293"
                           y3="2.10758"
                           yFract="0.23495247"
                           z3="8.75062"
                           zFract="0.38319243"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.9701"
                           xFract="0.7240178"
                           y3="4.31717"
                           yFract="0.48127698"
                           z3="8.89744"
                           zFract="0.38353166"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.74643"
                           xFract="0.22391427"
                           y3="4.23001"
                           yFract="0.4715604"
                           z3="8.55751"
                           zFract="0.38272263"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.45702"
                           xFract="0.44896498"
                           y3="6.63644"
                           yFract="0.73982859"
                           z3="9.01688"
                           zFract="0.38965578"/>
                     <atom elementType="H"
                           id="a76"
                           x3="7.02543"
                           xFract="0.18482136"
                           y3="8.90111"
                           yFract="0.99229341"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.06625687"
                           z3="5.34038"
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                           y3="2.87264"
                           yFract="0.32024115"
                           z3="5.5266"
                           zFract="0.24899572"/>
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                           y3="0.62868"
                           yFract="0.07008508"
                           z3="5.52094"
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                           yFract="0.32275168"
                           z3="5.66966"
                           zFract="0.24828145"/>
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                           z3="7.54353"
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                           yFract="0.39449781"
                           z3="7.73845"
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                           y3="1.29231"
                           yFract="0.14406638"
                           z3="7.69855"
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                           y3="3.53944"
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                           z3="7.91609"
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                           y3="8.23857"
                           yFract="0.91843362"
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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"
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                     <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="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 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 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.1002"
                           xFract="0.07335817"
                           y3="0.59412"
                           yFract="0.06623234"
                           z3="5.33915"
                           zFract="0.24757185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35321"
                           xFract="0.06779167"
                           y3="2.87551"
                           yFract="0.3205611"
                           z3="5.5249"
                           zFract="0.24890414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66985"
                           xFract="0.31991689"
                           y3="0.62717"
                           yFract="0.06991675"
                           z3="5.5211"
                           zFract="0.24868076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92227"
                           xFract="0.3151191"
                           y3="2.89369"
                           yFract="0.3225878"
                           z3="5.66766"
                           zFract="0.2481918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24488"
                           xFract="0.14225762"
                           y3="1.34596"
                           yFract="0.15004727"
                           z3="7.53621"
                           zFract="0.34660368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49597"
                           xFract="0.14124732"
                           y3="3.54196"
                           yFract="0.39485677"
                           z3="7.73627"
                           zFract="0.34875883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8198"
                           xFract="0.39400814"
                           y3="1.29469"
                           yFract="0.1443317"
                           z3="7.69543"
                           zFract="0.34676651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13009"
                           xFract="0.39578723"
                           y3="3.54351"
                           yFract="0.39502956"
                           z3="7.91296"
                           zFract="0.34948632"/>
                     <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="3.61181"
                           xFract="0.06398055"
                           y3="5.13502"
                           yFract="0.57245068"
                           z3="5.70721"
                           zFract="0.25009464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89925"
                           xFract="0.06509073"
                           y3="7.35611"
                           yFract="0.82005721"
                           z3="5.8601"
                           zFract="0.24987896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22412"
                           xFract="0.31714965"
                           y3="5.12329"
                           yFract="0.57114302"
                           z3="5.86762"
                           zFract="0.25013965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5128"
                           xFract="0.3198857"
                           y3="7.31726"
                           yFract="0.81572622"
                           z3="6.01405"
                           zFract="0.24966109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75021"
                           xFract="0.13774442"
                           y3="5.78833"
                           yFract="0.64528151"
                           z3="7.89667"
                           zFract="0.34895082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02281"
                           xFract="0.13764112"
                           y3="8.00544"
                           yFract="0.89244435"
                           z3="8.01974"
                           zFract="0.3473786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32442"
                           xFract="0.38740886"
                           y3="5.77339"
                           yFract="0.643616"
                           z3="8.17361"
                           zFract="0.35460546"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.5946"
                           xFract="0.38009359"
                           y3="8.11616"
                           yFract="0.90478739"
                           z3="8.26257"
                           zFract="0.35122209"/>
                     <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="6.2429"
                           xFract="0.56887057"
                           y3="0.62301"
                           yFract="0.06945299"
                           z3="5.68538"
                           zFract="0.24900888"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53355"
                           xFract="0.56840021"
                           y3="2.87815"
                           yFract="0.32085541"
                           z3="5.84456"
                           zFract="0.24902363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82387"
                           xFract="0.81929952"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.81624"
                           zFract="0.24775975"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12053"
                           xFract="0.81762091"
                           y3="2.89343"
                           yFract="0.32255882"
                           z3="5.96054"
                           zFract="0.24700176"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.49764"
                           xFract="0.6530913"
                           y3="1.29053"
                           yFract="0.14386795"
                           z3="7.93857"
                           zFract="0.35051047"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72372"
                           xFract="0.64602391"
                           y3="3.55207"
                           yFract="0.39598383"
                           z3="8.07484"
                           zFract="0.34962065"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.05801"
                           xFract="0.90098087"
                           y3="1.28346"
                           yFract="0.14307978"
                           z3="7.90467"
                           zFract="0.34153592"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28407"
                           xFract="0.8943347"
                           y3="3.53738"
                           yFract="0.39434619"
                           z3="8.21848"
                           zFract="0.34902983"/>
                     <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="8.79708"
                           xFract="0.5660802"
                           y3="5.11939"
                           yFract="0.57070825"
                           z3="6.01927"
                           zFract="0.24987209"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08895"
                           xFract="0.56543679"
                           y3="7.37977"
                           yFract="0.82269482"
                           z3="6.16416"
                           zFract="0.2492008"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38228"
                           xFract="0.81471401"
                           y3="5.14214"
                           yFract="0.57324442"
                           z3="6.19625"
                           zFract="0.250719"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66672"
                           xFract="0.81657986"
                           y3="7.3444"
                           yFract="0.81875178"
                           z3="6.37002"
                           zFract="0.2515279"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.87251"
                           xFract="0.62737325"
                           y3="5.88766"
                           yFract="0.65635479"
                           z3="8.29098"
                           zFract="0.35259602"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24923"
                           xFract="0.63859355"
                           y3="8.0821"
                           yFract="0.90099039"
                           z3="8.35717"
                           zFract="0.34807936"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.50102"
                           xFract="0.88617986"
                           y3="5.80261"
                           yFract="0.64687344"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           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="1.10074"
                           xFract="0.07348312"
                           y3="0.59281"
                           yFract="0.0660863"
                           z3="5.3318"
                           zFract="0.24722593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36704"
                           xFract="0.0681723"
                           y3="2.89273"
                           yFract="0.32248078"
                           z3="5.51466"
                           zFract="0.24835266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66854"
                           xFract="0.32029503"
                           y3="0.61808"
                           yFract="0.0689034"
                           z3="5.52204"
                           zFract="0.24874405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91772"
                           xFract="0.31516628"
                           y3="2.88492"
                           yFract="0.32161012"
                           z3="5.65564"
                           zFract="0.24765284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25484"
                           xFract="0.14127292"
                           y3="1.38103"
                           yFract="0.15395686"
                           z3="7.49226"
                           zFract="0.34444415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50464"
                           xFract="0.14101032"
                           y3="3.56132"
                           yFract="0.39701502"
                           z3="7.72325"
                           zFract="0.3480876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81555"
                           xFract="0.39280433"
                           y3="1.30897"
                           yFract="0.14592363"
                           z3="7.67668"
                           zFract="0.34587087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11488"
                           xFract="0.39296033"
                           y3="3.56794"
                           yFract="0.39775301"
                           z3="7.89423"
                           zFract="0.3486063"/>
                     <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="3.61584"
                           xFract="0.0633289"
                           y3="5.15377"
                           yFract="0.57454093"
                           z3="5.70961"
                           zFract="0.25016486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90021"
                           xFract="0.06451327"
                           y3="7.36818"
                           yFract="0.82140277"
                           z3="5.86111"
                           zFract="0.24990365"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21689"
                           xFract="0.31565334"
                           y3="5.13765"
                           yFract="0.57274387"
                           z3="5.86505"
                           zFract="0.25001535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51843"
                           xFract="0.32044159"
                           y3="7.31705"
                           yFract="0.81570281"
                           z3="6.0347"
                           zFract="0.25061883"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.73654"
                           xFract="0.13478207"
                           y3="5.81788"
                           yFract="0.64857573"
                           z3="7.90964"
                           zFract="0.34955244"/>
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                           id="a30"
                           x3="6.02086"
                           xFract="0.1365308"
                           y3="8.02204"
                           yFract="0.89429491"
                           z3="8.02705"
                           zFract="0.34770116"/>
                     <atom elementType="Cu"
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                           x3="7.31203"
                           xFract="0.38624062"
                           y3="5.77286"
                           yFract="0.64355692"
                           z3="8.1888"
                           zFract="0.3553583"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.58002"
                           xFract="0.37716211"
                           y3="8.14357"
                           yFract="0.90784305"
                           z3="8.34344"
                           zFract="0.35503137"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           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="6.2375"
                           xFract="0.56901051"
                           y3="0.61109"
                           yFract="0.06812415"
                           z3="5.6794"
                           zFract="0.24876242"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53072"
                           xFract="0.56783123"
                           y3="2.88347"
                           yFract="0.32144848"
                           z3="5.83685"
                           zFract="0.24865939"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82359"
                           xFract="0.81870382"
                           y3="0.61631"
                           yFract="0.06870608"
                           z3="5.80665"
                           zFract="0.24729129"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12588"
                           xFract="0.81758275"
                           y3="2.90343"
                           yFract="0.32367361"
                           z3="5.95012"
                           zFract="0.24647832"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.51852"
                           xFract="0.65489253"
                           y3="1.29444"
                           yFract="0.14430383"
                           z3="7.91564"
                           zFract="0.34936255"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70737"
                           xFract="0.64555018"
                           y3="3.53214"
                           yFract="0.39376204"
                           z3="8.09164"
                           zFract="0.35049323"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0720"
                           xFract="0.90269138"
                           y3="1.27701"
                           yFract="0.14236074"
                           z3="7.88725"
                           zFract="0.34068498"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2835"
                           xFract="0.89375205"
                           y3="3.54688"
                           yFract="0.39540525"
                           z3="8.19912"
                           zFract="0.34810279"/>
                     <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"
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                           xFract="0.91843459"
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                           yFract="0.24343384"
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                           zFract="0.15000424"/>
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                           yFract="0.24343384"
                           z3="3.64797"
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                           z3="3.80624"
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                           yFract="0.06621116"
                           z3="5.32799"
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                           y3="2.8969"
                           yFract="0.32294565"
                           z3="5.51083"
                           zFract="0.24816679"/>
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                           xFract="0.32040577"
                           y3="0.61626"
                           yFract="0.0687005"
                           z3="5.51886"
                           zFract="0.24859686"/>
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                           xFract="0.31534458"
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                           yFract="0.32134146"
                           z3="5.65576"
                           zFract="0.24766119"/>
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                           xFract="0.14066288"
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                           yFract="0.15466922"
                           z3="7.48305"
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                           xFract="0.14073773"
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                           z3="7.72025"
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                           z3="7.67793"
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                           z3="7.89161"
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                           yFract="0.57300028"
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                           y3="7.31925"
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                           z3="6.04023"
                           zFract="0.25087142"/>
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                           z3="7.91032"
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                           y3="8.02726"
                           yFract="0.89487684"
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                           y3="5.77322"
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                           xFract="0.66843391"
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                           z3="1.74864"
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                           z3="1.74864"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
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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"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.09888"
                           xFract="0.07315172"
                           y3="0.59554"
                           yFract="0.06639064"
                           z3="5.32253"
                           zFract="0.24678966"/>
                     <atom elementType="Cu"
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                           x3="2.36562"
                           xFract="0.06747139"
                           y3="2.90288"
                           yFract="0.3236123"
                           z3="5.50535"
                           zFract="0.24790084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6688"
                           xFract="0.32056561"
                           y3="0.61366"
                           yFract="0.06841066"
                           z3="5.51429"
                           zFract="0.24838527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91885"
                           xFract="0.31560093"
                           y3="2.87906"
                           yFract="0.32095685"
                           z3="5.65594"
                           zFract="0.24767351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24841"
                           xFract="0.13978841"
                           y3="1.39657"
                           yFract="0.15568926"
                           z3="7.46984"
                           zFract="0.34337966"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5050"
                           xFract="0.14034543"
                           y3="3.57392"
                           yFract="0.39841966"
                           z3="7.71595"
                           zFract="0.34772132"/>
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                           id="a15"
                           x3="4.81534"
                           xFract="0.39213154"
                           y3="1.32072"
                           yFract="0.14723352"
                           z3="7.67971"
                           zFract="0.34599471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11099"
                           xFract="0.39239828"
                           y3="3.57129"
                           yFract="0.39812647"
                           z3="7.88787"
                           zFract="0.34831206"/>
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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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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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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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                           xFract="0.06228693"
                           y3="5.16477"
                           yFract="0.5757672"
                           z3="5.71209"
                           zFract="0.25027629"/>
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                           xFract="0.06419538"
                           y3="7.3738"
                           yFract="0.82202929"
                           z3="5.85947"
                           zFract="0.24981711"/>
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                           x3="6.21652"
                           xFract="0.3153066"
                           y3="5.14325"
                           yFract="0.57336816"
                           z3="5.86054"
                           zFract="0.24979442"/>
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                           xFract="0.32050836"
                           y3="7.32241"
                           yFract="0.81630034"
                           z3="6.04816"
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                           y3="5.83355"
                           yFract="0.65032262"
                           z3="7.91129"
                           zFract="0.34961809"/>
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                           xFract="0.13655426"
                           y3="8.03476"
                           yFract="0.89571294"
                           z3="8.04442"
                           zFract="0.34847712"/>
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                           x3="7.31064"
                           xFract="0.38605739"
                           y3="5.77374"
                           yFract="0.64365502"
                           z3="8.19195"
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                           x3="8.57183"
                           xFract="0.37594284"
                           y3="8.15127"
                           yFract="0.90870144"
                           z3="8.39354"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           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"
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                           zFract="0.15000403"/>
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                     <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 a61" 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 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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="1.09669"
                           xFract="0.07276122"
                           y3="0.59876"
                           yFract="0.06674961"
                           z3="5.31161"
                           zFract="0.24627573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36394"
                           xFract="0.06664484"
                           y3="2.91484"
                           yFract="0.3249456"
                           z3="5.49439"
                           zFract="0.24736896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6691"
                           xFract="0.32088337"
                           y3="0.60846"
                           yFract="0.06783096"
                           z3="5.50516"
                           zFract="0.24796261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92017"
                           xFract="0.31611169"
                           y3="2.87216"
                           yFract="0.32018764"
                           z3="5.65629"
                           zFract="0.24769772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24084"
                           xFract="0.13803933"
                           y3="1.41489"
                           yFract="0.15773157"
                           z3="7.44344"
                           zFract="0.34212615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50541"
                           xFract="0.13956098"
                           y3="3.58876"
                           yFract="0.40007402"
                           z3="7.70736"
                           zFract="0.34729034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81509"
                           xFract="0.39133882"
                           y3="1.33456"
                           yFract="0.1487764"
                           z3="7.68329"
                           zFract="0.34614111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1064"
                           xFract="0.3917358"
                           y3="3.57523"
                           yFract="0.3985657"
                           z3="7.88038"
                           zFract="0.34796557"/>
                     <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="3.60613"
                           xFract="0.0610592"
                           y3="5.17774"
                           yFract="0.5772131"
                           z3="5.71501"
                           zFract="0.25040745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90008"
                           xFract="0.06382156"
                           y3="7.38041"
                           yFract="0.82276617"
                           z3="5.85754"
                           zFract="0.24971527"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21608"
                           xFract="0.31489812"
                           y3="5.14984"
                           yFract="0.57410281"
                           z3="5.85523"
                           zFract="0.24953432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52664"
                           xFract="0.32058715"
                           y3="7.32872"
                           yFract="0.81700378"
                           z3="6.06402"
                           zFract="0.25195808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.72595"
                           xFract="0.13186256"
                           y3="5.85202"
                           yFract="0.65238165"
                           z3="7.91323"
                           zFract="0.34969525"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03731"
                           xFract="0.13658217"
                           y3="8.04975"
                           yFract="0.89738402"
                           z3="8.06489"
                           zFract="0.34939156"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3090"
                           xFract="0.38584166"
                           y3="5.77477"
                           yFract="0.64376984"
                           z3="8.19566"
                           zFract="0.3556873"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.56218"
                           xFract="0.3745058"
                           y3="8.16035"
                           yFract="0.90971368"
                           z3="8.45255"
                           zFract="0.36019931"/>
                     <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="6.24499"
                           xFract="0.56987669"
                           y3="0.60853"
                           yFract="0.06783876"
                           z3="5.68412"
                           zFract="0.24896762"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51988"
                           xFract="0.56711713"
                           y3="2.87746"
                           yFract="0.32077849"
                           z3="5.83242"
                           zFract="0.24849183"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81958"
                           xFract="0.81800189"
                           y3="0.62197"
                           yFract="0.06933705"
                           z3="5.78889"
                           zFract="0.24645603"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13739"
                           xFract="0.81883252"
                           y3="2.90096"
                           yFract="0.32339826"
                           z3="5.96011"
                           zFract="0.24692026"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.54626"
                           xFract="0.65740796"
                           y3="1.29743"
                           yFract="0.14463716"
                           z3="7.90078"
                           zFract="0.34857687"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70991"
                           xFract="0.6467514"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="8.11775"
                           zFract="0.35174572"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.08638"
                           xFract="0.90386984"
                           y3="1.28082"
                           yFract="0.14278548"
                           z3="7.88728"
                           zFract="0.34063854"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27219"
                           xFract="0.89237557"
                           y3="3.55198"
                           yFract="0.3959738"
                           z3="8.17855"
                           zFract="0.34715705"/>
                     <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="8.78186"
                           xFract="0.56530477"
                           y3="5.10686"
                           yFract="0.56931141"
                           z3="6.04257"
                           zFract="0.25103552"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07101"
                           xFract="0.56353992"
                           y3="7.3827"
                           yFract="0.82302146"
                           z3="6.2126"
                           zFract="0.2515316"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38322"
                           xFract="0.81411851"
                           y3="5.1545"
                           yFract="0.57462231"
                           z3="6.17317"
                           zFract="0.24960744"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.64591"
                           xFract="0.81308448"
                           y3="7.37112"
                           yFract="0.82173052"
                           z3="6.38736"
                           zFract="0.2523609"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.83967"
                           xFract="0.62499454"
                           y3="5.87333"
                           yFract="0.65475729"
                           z3="8.29643"
                           zFract="0.35297168"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23565"
                           xFract="0.63725918"
                           y3="8.08249"
                           yFract="0.90103386"
                           z3="8.43829"
                           zFract="0.35194267"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.48539"
                           xFract="0.88459569"
                           y3="5.80393"
                           yFract="0.64702059"
                           z3="8.43592"
                           zFract="0.35203023"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82083"
                           xFract="0.89160189"
                           y3="8.0024"
                           yFract="0.89210545"
                           z3="8.5373"
                           zFract="0.34928514"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.25411"
                           xFract="0.40204448"
                           y3="0.16526"
                           yFract="0.01842314"
                           z3="9.68838"
                           zFract="0.44425186"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.30808"
                           xFract="0.13513166"
                           y3="6.80648"
                           yFract="0.7587846"
                           z3="9.95974"
                           zFract="0.44291356"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.79387"
                           xFract="0.75424653"
                           y3="-0.01541"
                           yFract="-0.0017179"
                           z3="9.83918"
                           zFract="0.44144974"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.25123"
                           xFract="0.47615736"
                           y3="4.04781"
                           yFract="0.4512488"
                           z3="9.9756"
                           zFract="0.44266165"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.12943"
                           xFract="0.72008495"
                           y3="6.40607"
                           yFract="0.714147"
                           z3="10.20524"
                           zFract="0.43835994"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.09832"
                           xFract="0.01880412"
                           y3="3.31398"
                           yFract="0.36944162"
                           z3="9.59745"
                           zFract="0.4409264"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.11469"
                           xFract="0.47897299"
                           y3="2.0187"
                           yFract="0.22504415"
                           z3="8.39018"
                           zFract="0.37457809"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.17177"
                           xFract="0.76889777"
                           y3="2.1193"
                           yFract="0.23625901"
                           z3="8.93207"
                           zFract="0.39113873"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.95908"
                           xFract="0.72325298"
                           y3="4.31176"
                           yFract="0.48067387"
                           z3="8.83839"
                           zFract="0.38078831"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.74315"
                           xFract="0.21970892"
                           y3="4.30003"
                           yFract="0.47936622"
                           z3="8.57273"
                           zFract="0.38333277"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.44204"
                           xFract="0.44774684"
                           y3="6.6323"
                           yFract="0.73936706"
                           z3="9.04951"
                           zFract="0.39124441"/>
                     <atom elementType="H"
                           id="a76"
                           x3="1.57479"
                           xFract="0.13950083"
                           y3="0.22916"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</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="0.61231"
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                           z3="5.65603"
                           zFract="0.24767976"/>
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                           z3="7.71373"
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                           yFract="0.14763262"
                           z3="7.68064"
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                           yFract="0.39824018"
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                           z3="1.74864"
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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"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" 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 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="1.09673"
                           xFract="0.07280895"
                           y3="0.59797"
                           yFract="0.06666154"
                           z3="5.3172"
                           zFract="0.2465405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36149"
                           xFract="0.06683783"
                           y3="2.9071"
                           yFract="0.32408274"
                           z3="5.49919"
                           zFract="0.24761527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66888"
                           xFract="0.32059167"
                           y3="0.61333"
                           yFract="0.06837387"
                           z3="5.5113"
                           zFract="0.24824461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92023"
                           xFract="0.31581984"
                           y3="2.87752"
                           yFract="0.32078517"
                           z3="5.65932"
                           zFract="0.24783146"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24277"
                           xFract="0.13917326"
                           y3="1.39783"
                           yFract="0.15582972"
                           z3="7.46348"
                           zFract="0.34309395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50195"
                           xFract="0.13967577"
                           y3="3.58067"
                           yFract="0.39917215"
                           z3="7.71566"
                           zFract="0.34770518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81032"
                           xFract="0.39152245"
                           y3="1.32295"
                           yFract="0.14748212"
                           z3="7.68679"
                           zFract="0.34633929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11034"
                           xFract="0.39224604"
                           y3="3.5729"
                           yFract="0.39830595"
                           z3="7.88627"
                           zFract="0.3482358"/>
                     <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="3.60726"
                           xFract="0.06171819"
                           y3="5.16784"
                           yFract="0.57610945"
                           z3="5.71293"
                           zFract="0.25032266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90144"
                           xFract="0.06416793"
                           y3="7.37654"
                           yFract="0.82233474"
                           z3="5.86012"
                           zFract="0.24983946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21781"
                           xFract="0.31539798"
                           y3="5.14385"
                           yFract="0.57343505"
                           z3="5.8578"
                           zFract="0.24966051"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52317"
                           xFract="0.32030837"
                           y3="7.3277"
                           yFract="0.81689007"
                           z3="6.05601"
                           zFract="0.25159213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.73256"
                           xFract="0.13338335"
                           y3="5.83614"
                           yFract="0.65061135"
                           z3="7.90924"
                           zFract="0.34951457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03392"
                           xFract="0.13677036"
                           y3="8.04046"
                           yFract="0.89634837"
                           z3="8.05582"
                           zFract="0.34898921"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.31292"
                           xFract="0.38614117"
                           y3="5.7762"
                           yFract="0.64392926"
                           z3="8.18921"
                           zFract="0.35536949"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.56739"
                           xFract="0.37550699"
                           y3="8.15139"
                           yFract="0.90871482"
                           z3="8.40872"
                           zFract="0.35813268"/>
                     <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="6.24472"
                           xFract="0.5696951"
                           y3="0.61133"
                           yFract="0.06815091"
                           z3="5.68569"
                           zFract="0.24903775"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52368"
                           xFract="0.56748056"
                           y3="2.87753"
                           yFract="0.32078629"
                           z3="5.8361"
                           zFract="0.24865426"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82172"
                           xFract="0.81838923"
                           y3="0.61872"
                           yFract="0.06897474"
                           z3="5.79647"
                           zFract="0.24681268"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13167"
                           xFract="0.81841621"
                           y3="2.8985"
                           yFract="0.32312402"
                           z3="5.96023"
                           zFract="0.24694653"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.53346"
                           xFract="0.65616954"
                           y3="1.29745"
                           yFract="0.14463939"
                           z3="7.9091"
                           zFract="0.34900605"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71314"
                           xFract="0.64687093"
                           y3="3.5184"
                           yFract="0.39223031"
                           z3="8.10948"
                           zFract="0.35134067"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.07734"
                           xFract="0.90295268"
                           y3="1.2816"
                           yFract="0.14287243"
                           z3="7.89389"
                           zFract="0.34097498"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27602"
                           xFract="0.89280688"
                           y3="3.55088"
                           yFract="0.39585117"
                           z3="8.18776"
                           zFract="0.34758208"/>
                     <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="8.78494"
                           xFract="0.56548699"
                           y3="5.10894"
                           yFract="0.56954329"
                           z3="6.03767"
                           zFract="0.25079212"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0762"
                           xFract="0.56407882"
                           y3="7.38203"
                           yFract="0.82294677"
                           z3="6.20312"
                           zFract="0.25107077"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38117"
                           xFract="0.81407473"
                           y3="5.15172"
                           yFract="0.57431239"
                           z3="6.17729"
                           zFract="0.24981225"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.64975"
                           xFract="0.81376553"
                           y3="7.36554"
                           yFract="0.82110847"
                           z3="6.38188"
                           zFract="0.25210076"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.84744"
                           xFract="0.62548408"
                           y3="5.87804"
                           yFract="0.65528236"
                           z3="8.29249"
                           zFract="0.35275563"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2365"
                           xFract="0.63733135"
                           y3="8.08267"
                           yFract="0.90105393"
                           z3="8.42636"
                           zFract="0.35137742"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.49159"
                           xFract="0.88517446"
                           y3="5.8043"
                           yFract="0.64706184"
                           z3="8.44068"
                           zFract="0.35223615"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82769"
                           xFract="0.89195847"
                           y3="8.00792"
                           yFract="0.89272082"
                           z3="8.54209"
                           zFract="0.34948197"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.18234"
                           xFract="0.38925111"
                           y3="0.27071"
                           yFract="0.03017868"
                           z3="9.69136"
                           zFract="0.44442335"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.30236"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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"/>
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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 a61" 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 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="1.08252"
                           xFract="0.07063959"
                           y3="0.6123"
                           yFract="0.06825904"
                           z3="5.29475"
                           zFract="0.24549906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32823"
                           xFract="0.06306134"
                           y3="2.91721"
                           yFract="0.3252098"
                           z3="5.4693"
                           zFract="0.24628506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6689"
                           xFract="0.32008494"
                           y3="0.62249"
                           yFract="0.06939502"
                           z3="5.50564"
                           zFract="0.24796239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9296"
                           xFract="0.31660342"
                           y3="2.87972"
                           yFract="0.32103043"
                           z3="5.68888"
                           zFract="0.24919449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20967"
                           xFract="0.13772011"
                           y3="1.36638"
                           yFract="0.15232368"
                           z3="7.46782"
                           zFract="0.34344662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47354"
                           xFract="0.1354735"
                           y3="3.60689"
                           yFract="0.40209515"
                           z3="7.73304"
                           zFract="0.34856282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76567"
                           xFract="0.38788108"
                           y3="1.3108"
                           yFract="0.14612764"
                           z3="7.74218"
                           zFract="0.34910004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11522"
                           xFract="0.39242345"
                           y3="3.5782"
                           yFract="0.3988968"
                           z3="7.88932"
                           zFract="0.34835668"/>
                     <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="3.58244"
                           xFract="0.05946336"
                           y3="5.16524"
                           yFract="0.5758196"
                           z3="5.71367"
                           zFract="0.25043351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91326"
                           xFract="0.06479517"
                           y3="7.38582"
                           yFract="0.82336927"
                           z3="5.87047"
                           zFract="0.25027785"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23041"
                           xFract="0.31716682"
                           y3="5.13393"
                           yFract="0.57232917"
                           z3="5.84554"
                           zFract="0.24906266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52155"
                           xFract="0.31832258"
                           y3="7.36064"
                           yFract="0.82056221"
                           z3="6.08969"
                           zFract="0.25312979"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75381"
                           xFract="0.13653421"
                           y3="5.81639"
                           yFract="0.64840963"
                           z3="7.88627"
                           zFract="0.34840321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06273"
                           xFract="0.13864622"
                           y3="8.05683"
                           yFract="0.89817329"
                           z3="8.11061"
                           zFract="0.35146207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.33722"
                           xFract="0.38739005"
                           y3="5.79601"
                           yFract="0.64613767"
                           z3="8.15582"
                           zFract="0.35369196"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.54995"
                           xFract="0.37493789"
                           y3="8.13128"
                           yFract="0.90647296"
                           z3="8.4078"
                           zFract="0.35817321"/>
                     <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="6.2693"
                           xFract="0.57118262"
                           y3="0.62733"
                           yFract="0.06993458"
                           z3="5.71688"
                           zFract="0.2504107"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51874"
                           xFract="0.56816975"
                           y3="2.85652"
                           yFract="0.3184441"
                           z3="5.8532"
                           zFract="0.24950986"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82653"
                           xFract="0.81934452"
                           y3="0.60989"
                           yFract="0.06799038"
                           z3="5.80059"
                           zFract="0.2470078"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12175"
                           xFract="0.81918154"
                           y3="2.86745"
                           yFract="0.31966257"
                           z3="5.99733"
                           zFract="0.24877626"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.51835"
                           xFract="0.65409866"
                           y3="1.30844"
                           yFract="0.14586455"
                           z3="7.93039"
                           zFract="0.35003511"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75142"
                           xFract="0.65228605"
                           y3="3.48752"
                           yFract="0.38878781"
                           z3="8.12926"
                           zFract="0.35221441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04785"
                           xFract="0.89895033"
                           y3="1.30234"
                           yFract="0.14518452"
                           z3="7.95349"
                           zFract="0.34383555"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26968"
                           xFract="0.89172035"
                           y3="3.55941"
                           yFract="0.39680209"
                           z3="8.19642"
                           zFract="0.34799444"/>
                     <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"
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                           z3="7.7159"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.45">
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"
                           id="a9"
                           x3="1.08676"
                           xFract="0.07133932"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.3082"
                           zFract="0.24612971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3423"
                           xFract="0.06476682"
                           y3="2.91099"
                           yFract="0.3245164"
                           z3="5.48481"
                           zFract="0.24698614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66926"
                           xFract="0.32019193"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.51076"
                           zFract="0.24820493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92406"
                           xFract="0.3161251"
                           y3="2.87869"
                           yFract="0.32091561"
                           z3="5.67883"
                           zFract="0.24873834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22532"
                           xFract="0.13830221"
                           y3="1.38314"
                           yFract="0.15419208"
                           z3="7.46433"
                           zFract="0.34320892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48223"
                           xFract="0.13705874"
                           y3="3.59347"
                           yFract="0.40059909"
                           z3="7.72419"
                           zFract="0.34814289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78314"
                           xFract="0.38919442"
                           y3="1.31756"
                           yFract="0.14688124"
                           z3="7.71907"
                           zFract="0.34794871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11196"
                           xFract="0.39218274"
                           y3="3.57686"
                           yFract="0.39874741"
                           z3="7.89092"
                           zFract="0.34844376"/>
                     <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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.59365"
                           xFract="0.06065748"
                           y3="5.16325"
                           yFract="0.57559775"
                           z3="5.71182"
                           zFract="0.25031726"/>
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                           id="a26"
                           x3="4.90976"
                           xFract="0.06471618"
                           y3="7.38115"
                           yFract="0.82284866"
                           z3="5.86899"
                           zFract="0.25022597"/>
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                           id="a27"
                           x3="6.2260"
                           xFract="0.31651785"
                           y3="5.13794"
                           yFract="0.5727762"
                           z3="5.85015"
                           zFract="0.24928605"/>
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                           id="a28"
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                           xFract="0.3190364"
                           y3="7.34789"
                           yFract="0.81914085"
                           z3="6.07494"
                           zFract="0.25245545"/>
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                           x3="4.74691"
                           xFract="0.13543741"
                           y3="5.82413"
                           yFract="0.64927248"
                           z3="7.8943"
                           zFract="0.34878881"/>
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                           x3="6.04971"
                           xFract="0.13757257"
                           y3="8.0535"
                           yFract="0.89780207"
                           z3="8.08706"
                           zFract="0.35039482"/>
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                           x3="7.33051"
                           xFract="0.38723677"
                           y3="5.78709"
                           yFract="0.64514327"
                           z3="8.1662"
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                           x3="8.56042"
                           xFract="0.37569896"
                           y3="8.1358"
                           yFract="0.90697685"
                           z3="8.40144"
                           zFract="0.35783558"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.25821"
                           xFract="0.57051932"
                           y3="0.61997"
                           yFract="0.06911409"
                           z3="5.7065"
                           zFract="0.24996558"/>
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                           id="a42"
                           x3="7.52215"
                           xFract="0.56801015"
                           y3="2.86533"
                           yFract="0.31942624"
                           z3="5.84738"
                           zFract="0.2492109"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08025"
                           xFract="0.07048124"
                           y3="0.6112"
                           yFract="0.06813642"
                           z3="5.3155"
                           zFract="0.2464858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33785"
                           xFract="0.06454324"
                           y3="2.90727"
                           yFract="0.3241017"
                           z3="5.48826"
                           zFract="0.24716786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67023"
                           xFract="0.31984367"
                           y3="0.62915"
                           yFract="0.07013748"
                           z3="5.51711"
                           zFract="0.24848823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92122"
                           xFract="0.31584779"
                           y3="2.87874"
                           yFract="0.32092118"
                           z3="5.68921"
                           zFract="0.24923587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22518"
                           xFract="0.13802269"
                           y3="1.38793"
                           yFract="0.15472607"
                           z3="7.4606"
                           zFract="0.34302545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46973"
                           xFract="0.13599315"
                           y3="3.5909"
                           yFract="0.40031259"
                           z3="7.7226"
                           zFract="0.34810828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77346"
                           xFract="0.38811488"
                           y3="1.32015"
                           yFract="0.14716998"
                           z3="7.72733"
                           zFract="0.34836177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10949"
                           xFract="0.39177238"
                           y3="3.57995"
                           yFract="0.39909189"
                           z3="7.89888"
                           zFract="0.34882104"/>
                     <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="3.59215"
                           xFract="0.06097894"
                           y3="5.15485"
                           yFract="0.57466132"
                           z3="5.70792"
                           zFract="0.25015173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91526"
                           xFract="0.06528615"
                           y3="7.38046"
                           yFract="0.82277174"
                           z3="5.87794"
                           zFract="0.25063324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23011"
                           xFract="0.31701621"
                           y3="5.13612"
                           yFract="0.57257331"
                           z3="5.8470"
                           zFract="0.24912871"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51977"
                           xFract="0.3184415"
                           y3="7.3554"
                           yFract="0.81997806"
                           z3="6.07816"
                           zFract="0.25260004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75522"
                           xFract="0.1364767"
                           y3="5.81988"
                           yFract="0.64879869"
                           z3="7.88683"
                           zFract="0.34841972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05141"
                           xFract="0.13709385"
                           y3="8.06508"
                           yFract="0.899093"
                           z3="8.09343"
                           zFract="0.35067092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34307"
                           xFract="0.38838091"
                           y3="5.78835"
                           yFract="0.64528374"
                           z3="8.15195"
                           zFract="0.3535054"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.56614"
                           xFract="0.37697934"
                           y3="8.1227"
                           yFract="0.90551646"
                           z3="8.38369"
                           zFract="0.35700405"/>
                     <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="6.25971"
                           xFract="0.57063211"
                           y3="0.62055"
                           yFract="0.06917875"
                           z3="5.71803"
                           zFract="0.25050392"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52495"
                           xFract="0.56845018"
                           y3="2.86228"
                           yFract="0.31908622"
                           z3="5.85337"
                           zFract="0.24949034"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82817"
                           xFract="0.81942975"
                           y3="0.61121"
                           yFract="0.06813753"
                           z3="5.80877"
                           zFract="0.24738655"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1148"
                           xFract="0.8182676"
                           y3="2.87181"
                           yFract="0.32014862"
                           z3="5.98395"
                           zFract="0.24815818"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4952"
                           xFract="0.65092073"
                           y3="1.32537"
                           yFract="0.1477519"
                           z3="7.91858"
                           zFract="0.3495168"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73033"
                           xFract="0.64862756"
                           y3="3.51669"
                           yFract="0.39203968"
                           z3="8.11303"
                           zFract="0.35146131"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.07899"
                           xFract="0.90407398"
                           y3="1.26428"
                           yFract="0.1409416"
                           z3="7.92705"
                           zFract="0.34256263"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27636"
                           xFract="0.89197013"
                           y3="3.56654"
                           yFract="0.39759694"
                           z3="8.19555"
                           zFract="0.34792224"/>
                     <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="8.78355"
                           xFract="0.56548923"
                           y3="5.10648"
                           yFract="0.56926905"
                           z3="6.03406"
                           zFract="0.25063003"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09107"
                           xFract="0.5651958"
                           y3="7.3878"
                           yFract="0.82359"
                           z3="6.20838"
                           zFract="0.25126623"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.35162"
                           xFract="0.81211401"
                           y3="5.13559"
                           yFract="0.57251422"
                           z3="6.16006"
                           zFract="0.24911207"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66805"
                           xFract="0.81587601"
                           y3="7.35939"
                           yFract="0.82042286"
                           z3="6.3604"
                           zFract="0.25104545"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.88456"
                           xFract="0.62888179"
                           y3="5.88147"
                           yFract="0.65566473"
                           z3="8.25806"
                           zFract="0.35101943"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21596"
                           xFract="0.63586286"
                           y3="8.07336"
                           yFract="0.90001605"
                           z3="8.48419"
                           zFract="0.3541789"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53385"
                           xFract="0.88722151"
                           y3="5.8410"
                           yFract="0.65115315"
                           z3="8.36396"
                           zFract="0.3484356"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82521"
                           xFract="0.88912988"
                           y3="8.05454"
                           yFract="0.897918"
                           z3="8.54123"
                           zFract="0.34937072"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.30946"
                           xFract="0.40690841"
                           y3="0.17402"
                           yFract="0.0193997"
                           z3="9.68073"
                           zFract="0.44371682"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.29547"
                           xFract="0.13037705"
                           y3="6.87015"
                           yFract="0.76588252"
                           z3="9.92434"
                           zFract="0.44117452"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.78526"
                           xFract="0.75050664"
                           y3="0.03695"
                           yFract="0.00411918"
                           z3="9.84061"
                           zFract="0.44145456"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27033"
                           xFract="0.47759772"
                           y3="4.05512"
                           yFract="0.45206371"
                           z3="9.98015"
                           zFract="0.44280886"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.23176"
                           xFract="0.74160096"
                           y3="6.19674"
                           yFract="0.69081095"
                           z3="10.23374"
                           zFract="0.43975803"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.10751"
                           xFract="0.0369321"
                           y3="3.00353"
                           yFract="0.33483274"
                           z3="9.54361"
                           zFract="0.43887983"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.08278"
                           xFract="0.47562909"
                           y3="2.02337"
                           yFract="0.22556476"
                           z3="8.46056"
                           zFract="0.37798075"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.16578"
                           xFract="0.76630463"
                           y3="2.15557"
                           yFract="0.24030238"
                           z3="8.9168"
                           zFract="0.39037546"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.94723"
                           xFract="0.7218193"
                           y3="4.31695"
                           yFract="0.48125245"
                           z3="8.87146"
                           zFract="0.38237307"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.69216"
                           xFract="0.21647814"
                           y3="4.26945"
                           yFract="0.47595717"
                           z3="8.60093"
                           zFract="0.38486059"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.45743"
                           xFract="0.45010524"
                           y3="6.61662"
                           yFract="0.73761906"
                           z3="9.06639"
                           zFract="0.39202207"/>
                     <atom elementType="H"
                           id="a76"
                           x3="1.46479"
                           xFract="0.12384605"
                           y3="0.31959"
                           yFract="0.03562781"
                           z3="8.4122"
                           zFract="0.39187136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</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="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.3177"
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                           zFract="0.2472231"/>
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                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51903"
                           zFract="0.24857392"/>
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                           y3="2.87875"
                           yFract="0.32092229"
                           z3="5.69235"
                           zFract="0.24938638"/>
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                           y3="1.38938"
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                           z3="7.45947"
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                           y3="3.59012"
                           yFract="0.40022563"
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                           y3="1.32094"
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                           z3="7.72982"
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                           yFract="0.39919668"
                           z3="7.90128"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.572512"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08082"
                           xFract="0.07054578"
                           y3="0.61103"
                           yFract="0.06811746"
                           z3="5.32133"
                           zFract="0.24675932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33817"
                           xFract="0.0647602"
                           y3="2.90392"
                           yFract="0.32372824"
                           z3="5.49272"
                           zFract="0.24738281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67022"
                           xFract="0.31956005"
                           y3="0.63424"
                           yFract="0.07070491"
                           z3="5.52305"
                           zFract="0.24875983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91884"
                           xFract="0.31565049"
                           y3="2.87815"
                           yFract="0.32085541"
                           z3="5.69271"
                           zFract="0.24940875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22838"
                           xFract="0.13849194"
                           y3="1.38505"
                           yFract="0.15440501"
                           z3="7.46989"
                           zFract="0.34345905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46612"
                           xFract="0.13580357"
                           y3="3.58803"
                           yFract="0.39999264"
                           z3="7.72138"
                           zFract="0.34806597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77231"
                           xFract="0.38779103"
                           y3="1.32398"
                           yFract="0.14759694"
                           z3="7.72758"
                           zFract="0.34837048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10222"
                           xFract="0.3908836"
                           y3="3.5833"
                           yFract="0.39946534"
                           z3="7.90881"
                           zFract="0.34930462"/>
                     <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="3.59653"
                           xFract="0.06182326"
                           y3="5.14727"
                           yFract="0.57381631"
                           z3="5.70176"
                           zFract="0.24986131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91844"
                           xFract="0.06581622"
                           y3="7.37645"
                           yFract="0.82232471"
                           z3="5.88203"
                           zFract="0.2508236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23192"
                           xFract="0.31721671"
                           y3="5.13566"
                           yFract="0.57252203"
                           z3="5.84603"
                           zFract="0.24907852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51936"
                           xFract="0.31831135"
                           y3="7.35703"
                           yFract="0.82015977"
                           z3="6.07306"
                           zFract="0.25235804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76108"
                           xFract="0.13722918"
                           y3="5.81653"
                           yFract="0.64842524"
                           z3="7.88738"
                           zFract="0.34843434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05593"
                           xFract="0.13717593"
                           y3="8.07147"
                           yFract="0.89980536"
                           z3="8.0944"
                           zFract="0.35069294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35136"
                           xFract="0.38921002"
                           y3="5.78785"
                           yFract="0.645228"
                           z3="8.14365"
                           zFract="0.35309098"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.58005"
                           xFract="0.37877652"
                           y3="8.11455"
                           yFract="0.9046079"
                           z3="8.3681"
                           zFract="0.35624246"/>
                     <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="6.25609"
                           xFract="0.57041768"
                           y3="0.61811"
                           yFract="0.06890674"
                           z3="5.72316"
                           zFract="0.25076032"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56846686"
                           y3="2.86426"
                           yFract="0.31930695"
                           z3="5.85441"
                           zFract="0.24953229"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82774"
                           xFract="0.81939152"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.81414"
                           zFract="0.24764108"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10877"
                           xFract="0.81779023"
                           y3="2.86991"
                           yFract="0.31993681"
                           z3="5.98109"
                           zFract="0.2480439"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.48513"
                           xFract="0.64944421"
                           y3="1.33443"
                           yFract="0.14876191"
                           z3="7.91866"
                           zFract="0.3495345"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72763"
                           xFract="0.64795674"
                           y3="3.52407"
                           yFract="0.3928624"
                           z3="8.10777"
                           zFract="0.35120877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.07566"
                           xFract="0.90391202"
                           y3="1.2614"
                           yFract="0.14062054"
                           z3="7.93745"
                           zFract="0.3430674"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27462"
                           xFract="0.89133658"
                           y3="3.57492"
                           yFract="0.39853114"
                           z3="8.19677"
                           zFract="0.34797079"/>
                     <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="8.78302"
                           xFract="0.56544411"
                           y3="5.10637"
                           yFract="0.56925679"
                           z3="6.02874"
                           zFract="0.25038091"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09757"
                           xFract="0.56549704"
                           y3="7.39369"
                           yFract="0.82424662"
                           z3="6.20479"
                           zFract="0.25106837"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.34965"
                           xFract="0.8121246"
                           y3="5.13197"
                           yFract="0.57211067"
                           z3="6.1595"
                           zFract="0.2490974"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66647"
                           xFract="0.81541619"
                           y3="7.36492"
                           yFract="0.82103935"
                           z3="6.35739"
                           zFract="0.25089886"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.89463"
                           xFract="0.63008621"
                           y3="5.87731"
                           yFract="0.65520098"
                           z3="8.25868"
                           zFract="0.35102655"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21704"
                           xFract="0.63629045"
                           y3="8.06754"
                           yFract="0.89936724"
                           z3="8.5010"
                           zFract="0.35497808"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53884"
                           xFract="0.8872835"
                           y3="5.84857"
                           yFract="0.65199705"
                           z3="8.34736"
                           zFract="0.34762588"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82935"
                           xFract="0.88953841"
                           y3="8.05439"
                           yFract="0.89790128"
                           z3="8.54003"
                           zFract="0.34930244"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.32402"
                           xFract="0.40935872"
                           y3="0.15524"
                           yFract="0.01730611"
                           z3="9.68058"
                           zFract="0.4436991"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.28705"
                           xFract="0.12925549"
                           y3="6.87569"
                           yFract="0.76650012"
                           z3="9.9255"
                           zFract="0.44124425"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.77686"
                           xFract="0.7496258"
                           y3="0.03819"
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                     <bond atomRefs2="a45 a71" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.09007"
                           xFract="0.07163318"
                           y3="0.60755"
                           yFract="0.06772951"
                           z3="5.34114"
                           zFract="0.24767248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34115"
                           xFract="0.06558913"
                           y3="2.89418"
                           yFract="0.32264243"
                           z3="5.50754"
                           zFract="0.24808924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66417"
                           xFract="0.31862371"
                           y3="0.64057"
                           yFract="0.07141058"
                           z3="5.5357"
                           zFract="0.24936316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92085"
                           xFract="0.31596252"
                           y3="2.87603"
                           yFract="0.32061907"
                           z3="5.68716"
                           zFract="0.24914481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23453"
                           xFract="0.14057133"
                           y3="1.35831"
                           yFract="0.15142404"
                           z3="7.52247"
                           zFract="0.34596509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46516"
                           xFract="0.13602063"
                           y3="3.58245"
                           yFract="0.39937059"
                           z3="7.72001"
                           zFract="0.34801346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78543"
                           xFract="0.38882604"
                           y3="1.32818"
                           yFract="0.14806516"
                           z3="7.7208"
                           zFract="0.34800593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08077"
                           xFract="0.3886269"
                           y3="3.5866"
                           yFract="0.39983323"
                           z3="7.93961"
                           zFract="0.35081321"/>
                     <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="3.61599"
                           xFract="0.06444902"
                           y3="5.13386"
                           yFract="0.57232136"
                           z3="5.68613"
                           zFract="0.24909061"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91897"
                           xFract="0.0666882"
                           y3="7.36167"
                           yFract="0.82067704"
                           z3="5.88336"
                           zFract="0.25090947"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23317"
                           xFract="0.31743195"
                           y3="5.13396"
                           yFract="0.57233251"
                           z3="5.8496"
                           zFract="0.24924608"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52346"
                           xFract="0.3190031"
                           y3="7.35171"
                           yFract="0.8195667"
                           z3="6.04652"
                           zFract="0.25110374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77161"
                           xFract="0.13840422"
                           y3="5.8137"
                           yFract="0.64810975"
                           z3="7.90302"
                           zFract="0.3491461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07369"
                           xFract="0.13898098"
                           y3="8.06988"
                           yFract="0.8996281"
                           z3="8.0901"
                           zFract="0.35044161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36901"
                           xFract="0.39091448"
                           y3="5.78788"
                           yFract="0.64523134"
                           z3="8.13004"
                           zFract="0.35239829"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.63707"
                           xFract="0.38552723"
                           y3="8.09224"
                           yFract="0.90212079"
                           z3="8.32378"
                           zFract="0.35402552"/>
                     <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="6.24155"
                           xFract="0.56928095"
                           y3="0.61327"
                           yFract="0.06836718"
                           z3="5.72572"
                           zFract="0.25093106"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51988"
                           xFract="0.56716821"
                           y3="2.87654"
                           yFract="0.32067592"
                           z3="5.85156"
                           zFract="0.24939581"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82282"
                           xFract="0.81874767"
                           y3="0.61418"
                           yFract="0.06846863"
                           z3="5.82593"
                           zFract="0.24820611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10186"
                           xFract="0.81711672"
                           y3="2.87001"
                           yFract="0.31994796"
                           z3="5.96855"
                           zFract="0.24747242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.47146"
                           xFract="0.64746531"
                           y3="1.34627"
                           yFract="0.15008183"
                           z3="7.92702"
                           zFract="0.34994834"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71944"
                           xFract="0.64643594"
                           y3="3.5372"
                           yFract="0.39432613"
                           z3="8.0940"
                           zFract="0.35056122"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0600"
                           xFract="0.90194289"
                           y3="1.2696"
                           yFract="0.14153467"
                           z3="7.96735"
                           zFract="0.34450867"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27166"
                           xFract="0.89017973"
                           y3="3.5906"
                           yFract="0.40027915"
                           z3="8.19525"
                           zFract="0.34788147"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
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                           z3="7.56901"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.52">
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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"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <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="1.09567"
                           xFract="0.07222337"
                           y3="0.60667"
                           yFract="0.06763141"
                           z3="5.36476"
                           zFract="0.24877146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3387"
                           xFract="0.06598647"
                           y3="2.88276"
                           yFract="0.32136933"
                           z3="5.52303"
                           zFract="0.24884573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64909"
                           xFract="0.31736148"
                           y3="0.63705"
                           yFract="0.07101817"
                           z3="5.54019"
                           zFract="0.24962425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93575"
                           xFract="0.31749778"
                           y3="2.87432"
                           yFract="0.32042844"
                           z3="5.67135"
                           zFract="0.24835923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23533"
                           xFract="0.14307648"
                           y3="1.31459"
                           yFract="0.14655015"
                           z3="7.57771"
                           zFract="0.34864034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46491"
                           xFract="0.13610864"
                           y3="3.58043"
                           yFract="0.3991454"
                           z3="7.72009"
                           zFract="0.34802133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80626"
                           xFract="0.39153981"
                           y3="1.31557"
                           yFract="0.1466594"
                           z3="7.71666"
                           zFract="0.34777169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07138"
                           xFract="0.38806629"
                           y3="3.58035"
                           yFract="0.39913648"
                           z3="7.9652"
                           zFract="0.3520573"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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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"
                           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="3.63105"
                           xFract="0.06579095"
                           y3="5.13591"
                           yFract="0.5725499"
                           z3="5.68514"
                           zFract="0.24899705"/>
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                           id="a26"
                           x3="4.90859"
                           xFract="0.06610353"
                           y3="7.35413"
                           yFract="0.81983648"
                           z3="5.87662"
                           zFract="0.25063422"/>
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                           id="a27"
                           x3="6.23295"
                           xFract="0.31768056"
                           y3="5.1291"
                           yFract="0.57179072"
                           z3="5.86275"
                           zFract="0.24987485"/>
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                           x3="7.53075"
                           xFract="0.32017702"
                           y3="7.34326"
                           yFract="0.8186247"
                           z3="6.0237"
                           zFract="0.25002086"/>
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                           id="a29"
                           x3="4.77311"
                           xFract="0.1383443"
                           y3="5.81739"
                           yFract="0.64852111"
                           z3="7.92032"
                           zFract="0.3499513"/>
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                           x3="6.09246"
                           xFract="0.14286891"
                           y3="8.03254"
                           yFract="0.89546545"
                           z3="8.08102"
                           zFract="0.35002169"/>
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                           id="a31"
                           x3="7.38143"
                           xFract="0.39187072"
                           y3="5.79228"
                           yFract="0.64572185"
                           z3="8.12158"
                           zFract="0.35195622"/>
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                           id="a32"
                           x3="8.69708"
                           xFract="0.39282575"
                           y3="8.06527"
                           yFract="0.89911418"
                           z3="8.27187"
                           zFract="0.35144986"/>
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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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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23549"
                           xFract="0.56834143"
                           y3="0.61964"
                           yFract="0.0690773"
                           z3="5.71921"
                           zFract="0.25063096"/>
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                           id="a42"
                           x3="7.50194"
                           xFract="0.56489651"
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.09857"
                           xFract="0.07272804"
                           y3="0.60263"
                           yFract="0.06718103"
                           z3="5.37431"
                           zFract="0.24922012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34063"
                           xFract="0.06671057"
                           y3="2.87308"
                           yFract="0.3202902"
                           z3="5.53402"
                           zFract="0.2493745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63878"
                           xFract="0.31649537"
                           y3="0.6347"
                           yFract="0.07075619"
                           z3="5.54412"
                           zFract="0.24984322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94097"
                           xFract="0.31810676"
                           y3="2.87244"
                           yFract="0.32021886"
                           z3="5.6654"
                           zFract="0.24806677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2499"
                           xFract="0.14626133"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="7.59669"
                           zFract="0.34954662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47059"
                           xFract="0.136972"
                           y3="3.57477"
                           yFract="0.39851442"
                           z3="7.71713"
                           zFract="0.34787483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81628"
                           xFract="0.39298929"
                           y3="1.30691"
                           yFract="0.14569398"
                           z3="7.70978"
                           zFract="0.34743285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06454"
                           xFract="0.38732514"
                           y3="3.58179"
                           yFract="0.39929701"
                           z3="7.97893"
                           zFract="0.35272199"/>
                     <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="3.63822"
                           xFract="0.06641518"
                           y3="5.13715"
                           yFract="0.57268813"
                           z3="5.69026"
                           zFract="0.24921569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9022"
                           xFract="0.06540754"
                           y3="7.35554"
                           yFract="0.81999367"
                           z3="5.87307"
                           zFract="0.25048293"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23406"
                           xFract="0.31790947"
                           y3="5.12691"
                           yFract="0.57154658"
                           z3="5.87559"
                           zFract="0.2504807"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53066"
                           xFract="0.32034602"
                           y3="7.34006"
                           yFract="0.81826796"
                           z3="6.01522"
                           zFract="0.24962664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77142"
                           xFract="0.13845193"
                           y3="5.81251"
                           yFract="0.64797709"
                           z3="7.92432"
                           zFract="0.35015292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10517"
                           xFract="0.14626767"
                           y3="7.99346"
                           yFract="0.89110882"
                           z3="8.06828"
                           zFract="0.3494496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38663"
                           xFract="0.39244557"
                           y3="5.79098"
                           yFract="0.64557693"
                           z3="8.11361"
                           zFract="0.3515676"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72863"
                           xFract="0.39659686"
                           y3="8.05228"
                           yFract="0.89766606"
                           z3="8.22646"
                           zFract="0.34923946"/>
                     <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="6.23594"
                           xFract="0.56822555"
                           y3="0.62251"
                           yFract="0.06939725"
                           z3="5.71408"
                           zFract="0.25038299"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49625"
                           xFract="0.56417046"
                           y3="2.88939"
                           yFract="0.32210844"
                           z3="5.8588"
                           zFract="0.2497839"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81674"
                           xFract="0.81760353"
                           y3="0.6242"
                           yFract="0.06958565"
                           z3="5.84001"
                           zFract="0.24887079"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1130"
                           xFract="0.81835016"
                           y3="2.86719"
                           yFract="0.31963359"
                           z3="5.96793"
                           zFract="0.24741575"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46214"
                           xFract="0.64578863"
                           y3="1.36024"
                           yFract="0.1516392"
                           z3="7.95288"
                           zFract="0.35117119"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71751"
                           xFract="0.64549526"
                           y3="3.55078"
                           yFract="0.39584002"
                           z3="8.06963"
                           zFract="0.34939508"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06078"
                           xFract="0.90174508"
                           y3="1.27452"
                           yFract="0.14208315"
                           z3="7.99294"
                           zFract="0.34570476"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27556"
                           xFract="0.89089102"
                           y3="3.58458"
                           yFract="0.39960804"
                           z3="8.18168"
                           zFract="0.34724045"/>
                     <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="8.81761"
                           xFract="0.56762713"
                           y3="5.12727"
                           yFract="0.57158671"
                           z3="5.9967"
                           zFract="0.24873552"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11905"
                           xFract="0.56855463"
                           y3="7.37602"
                           yFract="0.82227677"
                           z3="6.20144"
                           zFract="0.25087795"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39508"
                           xFract="0.81659659"
                           y3="5.13052"
                           yFract="0.57194902"
                           z3="6.15211"
                           zFract="0.24862029"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67002"
                           xFract="0.81419559"
                           y3="7.39308"
                           yFract="0.82417862"
                           z3="6.36221"
                           zFract="0.25106884"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97532"
                           xFract="0.64003679"
                           y3="5.83858"
                           yFract="0.65088337"
                           z3="8.29691"
                           zFract="0.35266093"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30059"
                           xFract="0.64492375"
                           y3="8.05751"
                           yFract="0.8982491"
                           z3="8.61486"
                           zFract="0.3601222"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56071"
                           xFract="0.89120231"
                           y3="5.81607"
                           yFract="0.64837396"
                           z3="8.29024"
                           zFract="0.34492386"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85314"
                           xFract="0.89337293"
                           y3="8.02675"
                           yFract="0.89481998"
                           z3="8.56398"
                           zFract="0.35040919"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.2880"
                           xFract="0.41416822"
                           y3="0.00593"
                           yFract="0.00066107"
                           z3="9.62255"
                           zFract="0.44131631"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.21825"
                           xFract="0.1238461"
                           y3="6.85334"
                           yFract="0.76400854"
                           z3="9.9438"
                           zFract="0.44234294"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.76703"
                           xFract="0.74994114"
                           y3="0.0154"
                           yFract="0.00171679"
                           z3="9.83684"
                           zFract="0.4413654"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.2705"
                           xFract="0.4707444"
                           y3="4.17883"
                           yFract="0.46585487"
                           z3="9.99288"
                           zFract="0.44320198"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.50037"
                           xFract="0.77389712"
                           y3="6.08273"
                           yFract="0.67810114"
                           z3="10.29133"
                           zFract="0.44188871"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.0848"
                           xFract="0.05437876"
                           y3="2.64982"
                           yFract="0.29540124"
                           z3="9.49955"
                           zFract="0.43745868"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.01397"
                           xFract="0.46765041"
                           y3="2.04727"
                           yFract="0.22822912"
                           z3="8.60401"
                           zFract="0.384903"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.07164"
                           xFract="0.75474627"
                           y3="2.19984"
                           yFract="0.24523759"
                           z3="8.90282"
                           zFract="0.38991402"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.94006"
                           xFract="0.72298595"
                           y3="4.28346"
                           yFract="0.477519"
                           z3="8.91973"
                           zFract="0.3847256"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.62652"
                           xFract="0.20911297"
                           y3="4.28782"
                           yFract="0.47800505"
                           z3="8.6577"
                           zFract="0.387696"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.57034"
                           xFract="0.46299154"
                           y3="6.58111"
                           yFract="0.73366041"
                           z3="9.00671"
                           zFract="0.38894169"/>
                     <atom elementType="H"
                           id="a76"
                           x3="0.94508"
                           xFract="0.06679597"
                           y3="0.44227"
                           yFract="0.04930414"
                           z3="8.32877"
                           zFract="0.38923241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</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="1.59037"
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                           yFract="0.49343384"
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                           z3="5.36959"
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                           zFract="0.24933047"/>
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                           y3="0.63457"
                           yFract="0.0707417"
                           z3="5.54003"
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                           y3="2.87178"
                           yFract="0.32014528"
                           z3="5.67143"
                           zFract="0.24836895"/>
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                           z3="7.59784"
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                           z3="7.7189"
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                           y3="1.30908"
                           yFract="0.14593589"
                           z3="7.71373"
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                           z3="7.98205"
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                           y3="5.99601"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.0891"
                           xFract="0.07207807"
                           y3="0.59785"
                           yFract="0.06664816"
                           z3="5.36439"
                           zFract="0.2487877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34816"
                           xFract="0.06762282"
                           y3="2.86976"
                           yFract="0.31992009"
                           z3="5.5324"
                           zFract="0.24928193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65039"
                           xFract="0.31763319"
                           y3="0.63442"
                           yFract="0.07072498"
                           z3="5.53553"
                           zFract="0.24940518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92877"
                           xFract="0.31700464"
                           y3="2.87105"
                           yFract="0.3200639"
                           z3="5.67806"
                           zFract="0.24870121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23546"
                           xFract="0.14594501"
                           y3="1.26316"
                           yFract="0.14081675"
                           z3="7.59909"
                           zFract="0.34973392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47204"
                           xFract="0.13846601"
                           y3="3.55039"
                           yFract="0.39579655"
                           z3="7.72084"
                           zFract="0.34808629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82273"
                           xFract="0.393359"
                           y3="1.31148"
                           yFract="0.14620345"
                           z3="7.71806"
                           zFract="0.34779701"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05858"
                           xFract="0.38676567"
                           y3="3.58149"
                           yFract="0.39926356"
                           z3="7.98548"
                           zFract="0.35304852"/>
                     <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="3.63547"
                           xFract="0.06658305"
                           y3="5.12934"
                           yFract="0.57181748"
                           z3="5.69224"
                           zFract="0.24933003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90767"
                           xFract="0.06547373"
                           y3="7.36387"
                           yFract="0.82092229"
                           z3="5.87059"
                           zFract="0.2503363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23962"
                           xFract="0.31824813"
                           y3="5.13049"
                           yFract="0.57194568"
                           z3="5.87609"
                           zFract="0.25048225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52237"
                           xFract="0.31951524"
                           y3="7.34059"
                           yFract="0.81832705"
                           z3="6.02243"
                           zFract="0.24998962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76895"
                           xFract="0.1392516"
                           y3="5.79381"
                           yFract="0.64589242"
                           z3="7.91544"
                           zFract="0.34977259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10505"
                           xFract="0.14564412"
                           y3="8.00448"
                           yFract="0.89233733"
                           z3="8.07526"
                           zFract="0.34976064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40202"
                           xFract="0.39450187"
                           y3="5.78074"
                           yFract="0.64443538"
                           z3="8.11425"
                           zFract="0.35157047"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71936"
                           xFract="0.39633328"
                           y3="8.04089"
                           yFract="0.89639631"
                           z3="8.20923"
                           zFract="0.34847284"/>
                     <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="6.24296"
                           xFract="0.56948999"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.71556"
                           zFract="0.25045014"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5141"
                           xFract="0.56608195"
                           y3="2.88604"
                           yFract="0.32173498"
                           z3="5.86645"
                           zFract="0.25009868"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81768"
                           xFract="0.81740396"
                           y3="0.62943"
                           yFract="0.07016869"
                           z3="5.84054"
                           zFract="0.24888433"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10985"
                           xFract="0.81805789"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.96907"
                           zFract="0.24747896"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46625"
                           xFract="0.64543292"
                           y3="1.3738"
                           yFract="0.15315086"
                           z3="7.9557"
                           zFract="0.35126965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71656"
                           xFract="0.64500027"
                           y3="3.55804"
                           yFract="0.39664937"
                           z3="8.06124"
                           zFract="0.34899011"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.05636"
                           xFract="0.90190701"
                           y3="1.26391"
                           yFract="0.14090035"
                           z3="7.99765"
                           zFract="0.34595731"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28418"
                           xFract="0.89261776"
                           y3="3.56849"
                           yFract="0.39781433"
                           z3="8.19227"
                           zFract="0.34774177"/>
                     <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="8.82115"
                           xFract="0.56863015"
                           y3="5.11537"
                           yFract="0.5702601"
                           z3="6.0054"
                           zFract="0.24915538"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1389"
                           xFract="0.57051063"
                           y3="7.37535"
                           yFract="0.82220208"
                           z3="6.19517"
                           zFract="0.25052616"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39736"
                           xFract="0.81725346"
                           y3="5.12266"
                           yFract="0.57107279"
                           z3="6.14586"
                           zFract="0.24833216"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67147"
                           xFract="0.81446126"
                           y3="7.39082"
                           yFract="0.82392667"
                           z3="6.36877"
                           zFract="0.25137773"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99457"
                           xFract="0.64263115"
                           y3="5.82537"
                           yFract="0.64941072"
                           z3="8.29727"
                           zFract="0.35264442"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30742"
                           xFract="0.64609152"
                           y3="8.04837"
                           yFract="0.89723017"
                           z3="8.61566"
                           zFract="0.36015548"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56758"
                           xFract="0.89189306"
                           y3="5.81559"
                           yFract="0.64832045"
                           z3="8.30513"
                           zFract="0.3456069"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86713"
                           xFract="0.89464086"
                           y3="8.02827"
                           yFract="0.89498943"
                           z3="8.55491"
                           zFract="0.34993864"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.27252"
                           xFract="0.41332156"
                           y3="-0.00577"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" 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="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           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="1.08516"
                           xFract="0.07155116"
                           y3="0.60048"
                           yFract="0.06694135"
                           z3="5.35136"
                           zFract="0.24818032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34687"
                           xFract="0.0679396"
                           y3="2.86181"
                           yFract="0.31903383"
                           z3="5.52795"
                           zFract="0.24908912"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66242"
                           xFract="0.31895378"
                           y3="0.63158"
                           yFract="0.07040837"
                           z3="5.53319"
                           zFract="0.24926488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93054"
                           xFract="0.31722794"
                           y3="2.87011"
                           yFract="0.31995911"
                           z3="5.69053"
                           zFract="0.24928563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2293"
                           xFract="0.14486866"
                           y3="1.27182"
                           yFract="0.14178216"
                           z3="7.60026"
                           zFract="0.34979239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47149"
                           xFract="0.13978113"
                           y3="3.52575"
                           yFract="0.39304968"
                           z3="7.73209"
                           zFract="0.34865946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81168"
                           xFract="0.3931899"
                           y3="1.29529"
                           yFract="0.14439859"
                           z3="7.72948"
                           zFract="0.34839438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05838"
                           xFract="0.3869929"
                           y3="3.57705"
                           yFract="0.39876859"
                           z3="7.98819"
                           zFract="0.35318429"/>
                     <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="3.63018"
                           xFract="0.06638655"
                           y3="5.12367"
                           yFract="0.57118539"
                           z3="5.69448"
                           zFract="0.24946038"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91247"
                           xFract="0.06605766"
                           y3="7.36171"
                           yFract="0.8206815"
                           z3="5.86946"
                           zFract="0.25027278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24518"
                           xFract="0.31896717"
                           y3="5.12722"
                           yFract="0.57158114"
                           z3="5.86905"
                           zFract="0.25013974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52215"
                           xFract="0.31947843"
                           y3="7.34087"
                           yFract="0.81835826"
                           z3="6.03153"
                           zFract="0.25041885"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77688"
                           xFract="0.14006757"
                           y3="5.79292"
                           yFract="0.6457932"
                           z3="7.91251"
                           zFract="0.34961305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09811"
                           xFract="0.14567074"
                           y3="7.99192"
                           yFract="0.89093714"
                           z3="8.08157"
                           zFract="0.35009916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40479"
                           xFract="0.39518056"
                           y3="5.77334"
                           yFract="0.64361043"
                           z3="8.11385"
                           zFract="0.35155598"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71172"
                           xFract="0.39548315"
                           y3="8.0429"
                           yFract="0.89662038"
                           z3="8.2092"
                           zFract="0.34849012"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25163"
                           xFract="0.57051188"
                           y3="0.60865"
                           yFract="0.06785214"
                           z3="5.72412"
                           zFract="0.25083425"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5197"
                           xFract="0.56686094"
                           y3="2.88176"
                           yFract="0.32125785"
                           z3="5.86608"
                           zFract="0.25007223"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81713"
                           xFract="0.81731693"
                           y3="0.63004"
                           yFract="0.07023669"
                           z3="5.83477"
                           zFract="0.24861285"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11716"
                           xFract="0.81887057"
                           y3="2.86506"
                           yFract="0.31939614"
                           z3="5.97194"
                           zFract="0.24759637"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.47622"
                           xFract="0.64666988"
                           y3="1.36888"
                           yFract="0.15260238"
                           z3="7.96862"
                           zFract="0.35185827"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73238"
                           xFract="0.6469632"
                           y3="3.55023"
                           yFract="0.39577871"
                           z3="8.07318"
                           zFract="0.34952047"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02002"
                           xFract="0.89767898"
                           y3="1.27679"
                           yFract="0.14233621"
                           z3="7.95962"
                           zFract="0.34424755"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29436"
                           xFract="0.8946369"
                           y3="3.54985"
                           yFract="0.39573635"
                           z3="8.20266"
                           zFract="0.34823341"/>
                     <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"
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                           z3="1.59037"
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                           xFract="0.24343294"
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                           yFract="0.24343384"
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                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.35052"
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                           z3="5.52636"
                           zFract="0.2490214"/>
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                           y3="0.62947"
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                           z3="5.53514"
                           zFract="0.24935348"/>
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                           xFract="0.31780385"
                           y3="2.86846"
                           yFract="0.31977517"
                           z3="5.6955"
                           zFract="0.24950826"/>
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                           z3="7.59951"
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                           z3="7.73474"
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                           zFract="0.34860166"/>
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                           z3="7.98669"
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                           yFract="0.66843362"
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                           z3="3.96452"
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                           z3="5.86985"
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                           yFract="0.5711486"
                           z3="5.86589"
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                           yFract="0.89225818"
                           z3="8.08185"
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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="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           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="1.09025"
                           xFract="0.0720976"
                           y3="0.5995"
                           yFract="0.0668321"
                           z3="5.34992"
                           zFract="0.24809938"/>
                     <atom elementType="Cu"
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                           x3="2.34795"
                           xFract="0.06856543"
                           y3="2.85242"
                           yFract="0.31798703"
                           z3="5.5252"
                           zFract="0.24897202"/>
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                           id="a11"
                           x3="3.66653"
                           xFract="0.31955376"
                           y3="0.62793"
                           yFract="0.07000147"
                           z3="5.53657"
                           zFract="0.24941848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9392"
                           xFract="0.31822332"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.69912"
                           zFract="0.24967041"/>
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                           x3="2.20906"
                           xFract="0.14269171"
                           y3="1.27579"
                           yFract="0.14222473"
                           z3="7.59897"
                           zFract="0.34978334"/>
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                           id="a14"
                           x3="3.48425"
                           xFract="0.14136886"
                           y3="3.51937"
                           yFract="0.39233844"
                           z3="7.73668"
                           zFract="0.34884971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80943"
                           xFract="0.39372152"
                           y3="1.2818"
                           yFract="0.14289473"
                           z3="7.73645"
                           zFract="0.34875203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06181"
                           xFract="0.38786533"
                           y3="3.56731"
                           yFract="0.39768278"
                           z3="7.9856"
                           zFract="0.35306854"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0670703"
                           y3="5.11456"
                           yFract="0.57016981"
                           z3="5.69677"
                           zFract="0.24957826"/>
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                           id="a26"
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                           xFract="0.06662027"
                           y3="7.35506"
                           yFract="0.81994016"
                           z3="5.87013"
                           zFract="0.2503097"/>
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                           x3="6.24713"
                           xFract="0.31952828"
                           y3="5.12051"
                           yFract="0.57083311"
                           z3="5.86359"
                           zFract="0.24988788"/>
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                           id="a28"
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                           xFract="0.31987884"
                           y3="7.34245"
                           yFract="0.8185344"
                           z3="6.03663"
                           zFract="0.25064211"/>
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                           x3="4.7848"
                           xFract="0.14131072"
                           y3="5.78432"
                           yFract="0.64483447"
                           z3="7.90726"
                           zFract="0.34935702"/>
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                           xFract="0.14433723"
                           y3="8.0124"
                           yFract="0.89322025"
                           z3="8.08206"
                           zFract="0.35009392"/>
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                           x3="7.40523"
                           xFract="0.3955896"
                           y3="5.76674"
                           yFract="0.64287466"
                           z3="8.1099"
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                           xFract="0.39484123"
                           y3="8.04264"
                           yFract="0.8965914"
                           z3="8.21054"
                           zFract="0.34857332"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09866"
                           xFract="0.07322875"
                           y3="0.59377"
                           yFract="0.06619332"
                           z3="5.34614"
                           zFract="0.24790645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35402"
                           xFract="0.069326"
                           y3="2.84929"
                           yFract="0.3176381"
                           z3="5.52667"
                           zFract="0.24902905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6656"
                           xFract="0.31952383"
                           y3="0.62685"
                           yFract="0.06988107"
                           z3="5.54055"
                           zFract="0.24961062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94364"
                           xFract="0.31891184"
                           y3="2.86259"
                           yFract="0.31912078"
                           z3="5.69856"
                           zFract="0.249639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21056"
                           xFract="0.14250075"
                           y3="1.28184"
                           yFract="0.14289919"
                           z3="7.59789"
                           zFract="0.34971799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48876"
                           xFract="0.14176317"
                           y3="3.52012"
                           yFract="0.39242205"
                           z3="7.73165"
                           zFract="0.34859828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80879"
                           xFract="0.39390399"
                           y3="1.2774"
                           yFract="0.14240422"
                           z3="7.73651"
                           zFract="0.34876406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06784"
                           xFract="0.38861148"
                           y3="3.56437"
                           yFract="0.39735503"
                           z3="7.98201"
                           zFract="0.35288679"/>
                     <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="3.63524"
                           xFract="0.06769587"
                           y3="5.1089"
                           yFract="0.56953883"
                           z3="5.69774"
                           zFract="0.24962415"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91542"
                           xFract="0.0669309"
                           y3="7.35112"
                           yFract="0.81950093"
                           z3="5.87359"
                           zFract="0.25047668"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24763"
                           xFract="0.31974598"
                           y3="5.11746"
                           yFract="0.5704931"
                           z3="5.86286"
                           zFract="0.24985711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52874"
                           xFract="0.32007324"
                           y3="7.34163"
                           yFract="0.81844298"
                           z3="6.03523"
                           zFract="0.25057302"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78973"
                           xFract="0.14182671"
                           y3="5.78361"
                           yFract="0.64475532"
                           z3="7.9059"
                           zFract="0.34927986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09611"
                           xFract="0.14369153"
                           y3="8.02408"
                           yFract="0.89452233"
                           z3="8.07835"
                           zFract="0.3498994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40405"
                           xFract="0.39535115"
                           y3="5.76898"
                           yFract="0.64312438"
                           z3="8.10664"
                           zFract="0.35122545"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70323"
                           xFract="0.39482295"
                           y3="8.04001"
                           yFract="0.8962982"
                           z3="8.21356"
                           zFract="0.34872501"/>
                     <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="6.25631"
                           xFract="0.57114308"
                           y3="0.60543"
                           yFract="0.06749318"
                           z3="5.73667"
                           zFract="0.25141785"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52217"
                           xFract="0.56724464"
                           y3="2.87915"
                           yFract="0.32096689"
                           z3="5.86963"
                           zFract="0.25023684"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80871"
                           xFract="0.8174326"
                           y3="0.6133"
                           yFract="0.06837052"
                           z3="5.80973"
                           zFract="0.24748447"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12383"
                           xFract="0.81888782"
                           y3="2.87636"
                           yFract="0.32065586"
                           z3="5.95791"
                           zFract="0.24689675"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46898"
                           xFract="0.64657587"
                           y3="1.35797"
                           yFract="0.15138614"
                           z3="7.97276"
                           zFract="0.35209258"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73713"
                           xFract="0.64731241"
                           y3="3.55221"
                           yFract="0.39599944"
                           z3="8.07587"
                           zFract="0.34963029"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02396"
                           xFract="0.89777163"
                           y3="1.28198"
                           yFract="0.14291479"
                           z3="7.90862"
                           zFract="0.34182289"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30649"
                           xFract="0.89622593"
                           y3="3.54235"
                           yFract="0.39490025"
                           z3="8.19935"
                           zFract="0.34805487"/>
                     <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="8.82508"
                           xFract="0.56883345"
                           y3="5.11855"
                           yFract="0.57061461"
                           z3="6.00507"
                           zFract="0.24912317"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14822"
                           xFract="0.57201406"
                           y3="7.3645"
                           yFract="0.82099253"
                           z3="6.19094"
                           zFract="0.25031795"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40314"
                           xFract="0.81916881"
                           y3="5.09823"
                           yFract="0.56834934"
                           z3="6.16345"
                           zFract="0.24918564"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6901"
                           xFract="0.81771925"
                           y3="7.36458"
                           yFract="0.82100144"
                           z3="6.37649"
                           zFract="0.2517318"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01093"
                           xFract="0.64517216"
                           y3="5.80809"
                           yFract="0.64748435"
                           z3="8.28081"
                           zFract="0.35184999"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2993"
                           xFract="0.6458497"
                           y3="8.03859"
                           yFract="0.8961399"
                           z3="8.58493"
                           zFract="0.35874634"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59635"
                           xFract="0.8954693"
                           y3="5.80127"
                           yFract="0.64672406"
                           z3="8.32935"
                           zFract="0.34668976"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85667"
                           xFract="0.89350758"
                           y3="8.03047"
                           yFract="0.89523469"
                           z3="8.57113"
                           zFract="0.35072991"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.20605"
                           xFract="0.40598056"
                           y3="0.01072"
                           yFract="0.00119506"
                           z3="9.62744"
                           zFract="0.44177534"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.23162"
                           xFract="0.12275122"
                           y3="6.89633"
                           yFract="0.76880106"
                           z3="9.92663"
                           zFract="0.441423"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.7358"
                           xFract="0.74688844"
                           y3="0.01601"
                           yFract="0.00178479"
                           z3="9.87695"
                           zFract="0.44334566"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.28339"
                           xFract="0.47084646"
                           y3="4.19943"
                           yFract="0.46815135"
                           z3="9.9824"
                           zFract="0.44263625"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.43549"
                           xFract="0.76650268"
                           y3="6.10295"
                           yFract="0.68035526"
                           z3="10.27035"
                           zFract="0.44105295"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.11875"
                           xFract="0.04849844"
                           y3="2.81481"
                           yFract="0.31379428"
                           z3="9.53931"
                           zFract="0.43895984"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.02429"
                           xFract="0.47017288"
                           y3="2.01981"
                           yFract="0.22516789"
                           z3="8.59371"
                           zFract="0.38443344"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.92984"
                           xFract="0.7465346"
                           y3="2.10088"
                           yFract="0.23420555"
                           z3="8.82748"
                           zFract="0.3869362"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.98828"
                           xFract="0.7303437"
                           y3="4.2349"
                           yFract="0.47210554"
                           z3="8.93282"
                           zFract="0.38528475"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.63695"
                           xFract="0.21149669"
                           y3="4.26305"
                           yFract="0.47524369"
                           z3="8.6609"
                           zFract="0.38785815"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a63" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.10496"
                           xFract="0.07412594"
                           y3="0.58858"
                           yFract="0.06561474"
                           z3="5.34306"
                           zFract="0.24775172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36455"
                           xFract="0.07044216"
                           y3="2.84752"
                           yFract="0.31744078"
                           z3="5.52641"
                           zFract="0.24898936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66553"
                           xFract="0.31970976"
                           y3="0.62338"
                           yFract="0.06949424"
                           z3="5.54542"
                           zFract="0.24984624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95182"
                           xFract="0.32031673"
                           y3="2.85153"
                           yFract="0.31788782"
                           z3="5.69185"
                           zFract="0.24931749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22216"
                           xFract="0.14299733"
                           y3="1.29309"
                           yFract="0.14415333"
                           z3="7.60068"
                           zFract="0.34979728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49792"
                           xFract="0.14233487"
                           y3="3.52577"
                           yFract="0.39305191"
                           z3="7.72671"
                           zFract="0.3483295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80733"
                           xFract="0.39416768"
                           y3="1.27011"
                           yFract="0.14159153"
                           z3="7.7378"
                           zFract="0.34884127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07877"
                           xFract="0.38985572"
                           y3="3.56099"
                           yFract="0.39697823"
                           z3="7.97764"
                           zFract="0.35265485"/>
                     <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="3.6401"
                           xFract="0.06850718"
                           y3="5.10275"
                           yFract="0.56885323"
                           z3="5.69974"
                           zFract="0.2497147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9162"
                           xFract="0.06726563"
                           y3="7.34645"
                           yFract="0.81898032"
                           z3="5.8795"
                           zFract="0.25076088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24954"
                           xFract="0.32018772"
                           y3="5.11283"
                           yFract="0.56997695"
                           z3="5.86197"
                           zFract="0.24981737"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5296"
                           xFract="0.32046568"
                           y3="7.33606"
                           yFract="0.81782204"
                           z3="6.03019"
                           zFract="0.25034221"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79779"
                           xFract="0.14236537"
                           y3="5.78794"
                           yFract="0.64523803"
                           z3="7.90835"
                           zFract="0.34936488"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09229"
                           xFract="0.14229827"
                           y3="8.04252"
                           yFract="0.89657802"
                           z3="8.07512"
                           zFract="0.34972733"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40047"
                           xFract="0.39461748"
                           y3="5.77596"
                           yFract="0.6439025"
                           z3="8.10066"
                           zFract="0.35094217"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70306"
                           xFract="0.39488371"
                           y3="8.03862"
                           yFract="0.89614325"
                           z3="8.22269"
                           zFract="0.3491583"/>
                     <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="6.25168"
                           xFract="0.57112644"
                           y3="0.59767"
                           yFract="0.06662809"
                           z3="5.7340"
                           zFract="0.25131828"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52867"
                           xFract="0.56802456"
                           y3="2.87642"
                           yFract="0.32066255"
                           z3="5.86893"
                           zFract="0.25018964"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81168"
                           xFract="0.8183794"
                           y3="0.60142"
                           yFract="0.06704614"
                           z3="5.80643"
                           zFract="0.24734015"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1235"
                           xFract="0.81861658"
                           y3="2.88067"
                           yFract="0.32113634"
                           z3="5.94723"
                           zFract="0.24638694"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4643"
                           xFract="0.64725632"
                           y3="1.33757"
                           yFract="0.14911195"
                           z3="7.97075"
                           zFract="0.35204538"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73667"
                           xFract="0.64737678"
                           y3="3.55025"
                           yFract="0.39578094"
                           z3="8.07689"
                           zFract="0.34968298"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03088"
                           xFract="0.89796465"
                           y3="1.29055"
                           yFract="0.14387018"
                           z3="7.90161"
                           zFract="0.34145809"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31427"
                           xFract="0.89682305"
                           y3="3.54514"
                           yFract="0.39521128"
                           z3="8.19173"
                           zFract="0.34766848"/>
                     <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="8.82614"
                           xFract="0.56886095"
                           y3="5.1199"
                           yFract="0.57076511"
                           z3="6.00099"
                           zFract="0.24892549"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14519"
                           xFract="0.57179113"
                           y3="7.36324"
                           yFract="0.82085206"
                           z3="6.19439"
                           zFract="0.25049146"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4124"
                           xFract="0.81978071"
                           y3="5.10333"
                           yFract="0.56891789"
                           z3="6.16297"
                           zFract="0.24912777"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68759"
                           xFract="0.81810302"
                           y3="7.3533"
                           yFract="0.81974395"
                           z3="6.37622"
                           zFract="0.25174515"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00538"
                           xFract="0.64543199"
                           y3="5.79375"
                           yFract="0.64588573"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
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               <molecule id="calculation.position.64">
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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"
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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="1.10307"
                           xFract="0.07370724"
                           y3="0.59283"
                           yFract="0.06608853"
                           z3="5.34462"
                           zFract="0.24782363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36674"
                           xFract="0.07047227"
                           y3="2.85079"
                           yFract="0.31780532"
                           z3="5.5237"
                           zFract="0.2488498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6635"
                           xFract="0.3197823"
                           y3="0.61854"
                           yFract="0.06895468"
                           z3="5.5431"
                           zFract="0.24975079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95552"
                           xFract="0.32095871"
                           y3="2.84641"
                           yFract="0.31731704"
                           z3="5.68666"
                           zFract="0.24907066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23358"
                           xFract="0.1440296"
                           y3="1.29438"
                           yFract="0.14429714"
                           z3="7.60772"
                           zFract="0.3500941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50626"
                           xFract="0.14272679"
                           y3="3.53323"
                           yFract="0.39388355"
                           z3="7.72891"
                           zFract="0.3483967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81036"
                           xFract="0.39438505"
                           y3="1.27147"
                           yFract="0.14174314"
                           z3="7.73685"
                           zFract="0.34878546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08512"
                           xFract="0.39068444"
                           y3="3.55712"
                           yFract="0.3965468"
                           z3="7.97575"
                           zFract="0.35255388"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64507"
                           xFract="0.06886265"
                           y3="5.1050"
                           yFract="0.56910406"
                           z3="5.70025"
                           zFract="0.24972065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91545"
                           xFract="0.0671637"
                           y3="7.34698"
                           yFract="0.8190394"
                           z3="5.87948"
                           zFract="0.25076122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24958"
                           xFract="0.3203815"
                           y3="5.10941"
                           yFract="0.56959569"
                           z3="5.86238"
                           zFract="0.2498423"/>
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                           id="a28"
                           x3="7.52682"
                           xFract="0.32030746"
                           y3="7.33407"
                           yFract="0.8176002"
                           z3="6.02934"
                           zFract="0.25031348"/>
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                           x3="4.79909"
                           xFract="0.14233611"
                           y3="5.79073"
                           yFract="0.64554906"
                           z3="7.90846"
                           zFract="0.34936166"/>
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                           id="a30"
                           x3="6.09478"
                           xFract="0.14223577"
                           y3="8.04798"
                           yFract="0.8971867"
                           z3="8.07465"
                           zFract="0.34968887"/>
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                           x3="7.39672"
                           xFract="0.39393902"
                           y3="5.78165"
                           yFract="0.64453682"
                           z3="8.09635"
                           zFract="0.35074027"/>
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                           x3="8.70262"
                           xFract="0.3950322"
                           y3="8.03518"
                           yFract="0.89575976"
                           z3="8.22442"
                           zFract="0.34924688"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25187"
                           xFract="0.57145356"
                           y3="0.59211"
                           yFract="0.06600827"
                           z3="5.7260"
                           zFract="0.25094982"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53261"
                           xFract="0.56881413"
                           y3="2.86906"
                           yFract="0.31984206"
                           z3="5.86589"
                           zFract="0.25004723"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81674"
                           xFract="0.81899014"
                           y3="0.59923"
                           yFract="0.066802"
                           z3="5.81842"
                           zFract="0.24789453"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1278"
                           xFract="0.81921494"
                           y3="2.87738"
                           yFract="0.32076957"
                           z3="5.95156"
                           zFract="0.24658419"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45289"
                           xFract="0.64704243"
                           y3="1.32156"
                           yFract="0.14732716"
                           z3="7.96584"
                           zFract="0.35187354"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73006"
                           xFract="0.64735201"
                           y3="3.53919"
                           yFract="0.39454797"
                           z3="8.07594"
                           zFract="0.34967573"/>
                     <atom elementType="Cu"
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                           x3="10.03839"
                           xFract="0.89864173"
                           y3="1.29143"
                           yFract="0.14396828"
                           z3="7.90503"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
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                           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"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10261"
                           xFract="0.07356892"
                           y3="0.59452"
                           yFract="0.06627693"
                           z3="5.34517"
                           zFract="0.24784807"/>
                     <atom elementType="Cu"
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                           xFract="0.07040732"
                           y3="2.85189"
                           yFract="0.31792795"
                           z3="5.52292"
                           zFract="0.2488113"/>
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                           x3="3.66252"
                           xFract="0.31976975"
                           y3="0.61706"
                           yFract="0.06878969"
                           z3="5.54195"
                           zFract="0.24970187"/>
                     <atom elementType="Cu"
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                           xFract="0.32107259"
                           y3="2.84563"
                           yFract="0.31723009"
                           z3="5.68575"
                           zFract="0.24902695"/>
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                           xFract="0.14431672"
                           y3="1.29384"
                           yFract="0.14423694"
                           z3="7.60985"
                           zFract="0.35018776"/>
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                           xFract="0.14284673"
                           y3="3.5353"
                           yFract="0.39411432"
                           z3="7.72984"
                           zFract="0.34843008"/>
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                           xFract="0.39445459"
                           y3="1.27262"
                           yFract="0.14187134"
                           z3="7.73623"
                           zFract="0.34875033"/>
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                           xFract="0.39091521"
                           y3="3.55568"
                           yFract="0.39638627"
                           z3="7.97519"
                           zFract="0.35252538"/>
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                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           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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                           x3="3.64673"
                           xFract="0.0689637"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="5.70025"
                           zFract="0.24971407"/>
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                           x3="4.91517"
                           xFract="0.06711497"
                           y3="7.34737"
                           yFract="0.81908288"
                           z3="5.87897"
                           zFract="0.25073733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24932"
                           xFract="0.32041468"
                           y3="5.10836"
                           yFract="0.56947863"
                           z3="5.86258"
                           zFract="0.24985423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52581"
                           xFract="0.32020372"
                           y3="7.33418"
                           yFract="0.81761246"
                           z3="6.0297"
                           zFract="0.25033318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79896"
                           xFract="0.1423141"
                           y3="5.7909"
                           yFract="0.64556801"
                           z3="7.90779"
                           zFract="0.34933016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09652"
                           xFract="0.14236065"
                           y3="8.04876"
                           yFract="0.89727365"
                           z3="8.07442"
                           zFract="0.3496717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39568"
                           xFract="0.39376241"
                           y3="5.78302"
                           yFract="0.64468955"
                           z3="8.09517"
                           zFract="0.35068535"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70218"
                           xFract="0.39507796"
                           y3="8.03359"
                           yFract="0.8955825"
                           z3="8.22391"
                           zFract="0.34922676"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           id="a39"
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
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                           xFract="0.57159478"
                           y3="0.59089"
                           yFract="0.06587226"
                           z3="5.72363"
                           zFract="0.25083792"/>
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                           xFract="0.56902891"
                           y3="2.86655"
                           yFract="0.31956224"
                           z3="5.86516"
                           zFract="0.25001475"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81772"
                           xFract="0.81908543"
                           y3="0.59922"
                           yFract="0.06680089"
                           z3="5.82233"
                           zFract="0.24807607"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12945"
                           xFract="0.81943885"
                           y3="2.87622"
                           yFract="0.32064025"
                           z3="5.95393"
                           zFract="0.24669311"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44929"
                           xFract="0.64687769"
                           y3="1.31826"
                           yFract="0.14695928"
                           z3="7.96399"
                           zFract="0.35180221"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72714"
                           xFract="0.64733352"
                           y3="3.53444"
                           yFract="0.39401844"
                           z3="8.07514"
                           zFract="0.34965437"/>
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                           id="a47"
                           x3="10.0393"
                           xFract="0.89869971"
                           y3="1.29197"
                           yFract="0.14402848"
                           z3="7.90677"
                           zFract="0.34167471"/>
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                           id="a48"
                           x3="11.31945"
                           xFract="0.89711997"
                           y3="3.54881"
                           yFract="0.39562041"
                           z3="8.18368"
                           zFract="0.34726785"/>
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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                           z3="1.90692"
                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           y3="5.99601"
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                           z3="2.0652"
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                           y3="8.23857"
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                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
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                           y3="8.91134"
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                           z3="4.28107"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
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                           yFract="0.57028463"
                           z3="6.00117"
                           zFract="0.24893454"/>
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                           xFract="0.57115317"
                           y3="7.36082"
                           yFract="0.82058228"
                           z3="6.19323"
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                           y3="5.10734"
                           yFract="0.56936492"
                           z3="6.15304"
                           zFract="0.24864321"/>
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                           yFract="0.81979858"
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                           y3="8.02386"
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                           z3="8.3444"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.59782"
                           yFract="0.06664482"
                           z3="5.34648"
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                           xFract="0.07057741"
                           y3="2.85344"
                           yFract="0.31810074"
                           z3="5.52487"
                           zFract="0.24889301"/>
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                           y3="0.61649"
                           yFract="0.06872614"
                           z3="5.54077"
                           zFract="0.24965454"/>
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                           y3="2.8465"
                           yFract="0.31732707"
                           z3="5.68686"
                           zFract="0.24908378"/>
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                           yFract="0.14388021"
                           z3="7.61313"
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                           y3="3.53654"
                           yFract="0.39425255"
                           z3="7.72719"
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                           y3="1.26885"
                           yFract="0.14145106"
                           z3="7.73228"
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                           yFract="0.39651336"
                           z3="7.97126"
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                           y3="5.99601"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56908957"
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                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.10478"
                           xFract="0.07354379"
                           y3="0.59875"
                           yFract="0.06674849"
                           z3="5.34685"
                           zFract="0.24791395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3701"
                           xFract="0.07062547"
                           y3="2.85388"
                           yFract="0.31814979"
                           z3="5.52542"
                           zFract="0.24891604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65925"
                           xFract="0.3194942"
                           y3="0.61633"
                           yFract="0.06870831"
                           z3="5.54044"
                           zFract="0.24964133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9536"
                           xFract="0.32075479"
                           y3="2.84674"
                           yFract="0.31735383"
                           z3="5.68717"
                           zFract="0.24909969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23957"
                           xFract="0.14486629"
                           y3="1.28974"
                           yFract="0.14377988"
                           z3="7.61405"
                           zFract="0.35038302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50905"
                           xFract="0.14279324"
                           y3="3.53689"
                           yFract="0.39429157"
                           z3="7.72644"
                           zFract="0.34826608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81293"
                           xFract="0.39483784"
                           y3="1.26779"
                           yFract="0.1413329"
                           z3="7.73117"
                           zFract="0.34851638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09016"
                           xFract="0.39117052"
                           y3="3.55714"
                           yFract="0.39654903"
                           z3="7.97015"
                           zFract="0.35227526"/>
                     <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="3.64691"
                           xFract="0.06875453"
                           y3="5.11015"
                           yFract="0.56967818"
                           z3="5.7007"
                           zFract="0.24972795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91736"
                           xFract="0.06712509"
                           y3="7.3510"
                           yFract="0.81948755"
                           z3="5.87656"
                           zFract="0.25061132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25098"
                           xFract="0.32082336"
                           y3="5.10389"
                           yFract="0.56898032"
                           z3="5.86225"
                           zFract="0.24984135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52035"
                           xFract="0.31956154"
                           y3="7.33624"
                           yFract="0.81784211"
                           z3="6.02976"
                           zFract="0.25034832"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7994"
                           xFract="0.14218115"
                           y3="5.79406"
                           yFract="0.64592029"
                           z3="7.90535"
                           zFract="0.34920857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10177"
                           xFract="0.1429481"
                           y3="8.04732"
                           yFract="0.89711312"
                           z3="8.07539"
                           zFract="0.34970469"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39483"
                           xFract="0.39395512"
                           y3="5.77807"
                           yFract="0.64413773"
                           z3="8.09307"
                           zFract="0.35059705"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70535"
                           xFract="0.39543936"
                           y3="8.0326"
                           yFract="0.89547214"
                           z3="8.22039"
                           zFract="0.3490533"/>
                     <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="6.25342"
                           xFract="0.57176221"
                           y3="0.58925"
                           yFract="0.06568944"
                           z3="5.7180"
                           zFract="0.25057293"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53241"
                           xFract="0.56928569"
                           y3="2.86022"
                           yFract="0.31885657"
                           z3="5.86152"
                           zFract="0.24985653"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81755"
                           xFract="0.81900624"
                           y3="0.60035"
                           yFract="0.06692686"
                           z3="5.82542"
                           zFract="0.24822037"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13289"
                           xFract="0.81979303"
                           y3="2.87583"
                           yFract="0.32059677"
                           z3="5.95808"
                           zFract="0.2468795"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43739"
                           xFract="0.64625659"
                           y3="1.30873"
                           yFract="0.14589688"
                           z3="7.95372"
                           zFract="0.35136824"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72414"
                           xFract="0.64678697"
                           y3="3.53906"
                           yFract="0.39453348"
                           z3="8.06806"
                           zFract="0.34932149"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04282"
                           xFract="0.89929152"
                           y3="1.28744"
                           yFract="0.14352347"
                           z3="7.9198"
                           zFract="0.34228648"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31684"
                           xFract="0.89666443"
                           y3="3.55247"
                           yFract="0.39602842"
                           z3="8.17797"
                           zFract="0.34700004"/>
                     <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="8.82755"
                           xFract="0.56968083"
                           y3="5.10759"
                           yFract="0.56939279"
                           z3="6.00435"
                           zFract="0.2491004"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13436"
                           xFract="0.57109132"
                           y3="7.35699"
                           yFract="0.82015531"
                           z3="6.18927"
                           zFract="0.25029174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41426"
                           xFract="0.8196984"
                           y3="5.10805"
                           yFract="0.56944407"
                           z3="6.15081"
                           zFract="0.24854118"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69256"
                           xFract="0.81830912"
                           y3="7.35824"
                           yFract="0.82029466"
                           z3="6.38025"
                           zFract="0.25191257"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99129"
                           xFract="0.64498681"
                           y3="5.77724"
                           yFract="0.6440452"
                           z3="8.26932"
                           zFract="0.35141644"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30099"
                           xFract="0.64699707"
                           y3="8.02087"
                           yFract="0.89416448"
                           z3="8.53159"
                           zFract="0.35625609"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60028"
                           xFract="0.89646947"
                           y3="5.7901"
                           yFract="0.64547883"
                           z3="8.34175"
                           zFract="0.34728173"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86868"
                           xFract="0.89542764"
                           y3="8.0168"
                           yFract="0.89371076"
                           z3="8.59762"
                           zFract="0.35196708"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.07606"
                           xFract="0.39073743"
                           y3="0.05894"
                           yFract="0.00657062"
                           z3="9.62771"
                           zFract="0.44208263"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.24333"
                           xFract="0.12324788"
                           y3="6.90777"
                           yFract="0.77007639"
                           z3="9.92337"
                           zFract="0.4412164"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.69614"
                           xFract="0.74432694"
                           y3="-0.0069"
                           yFract="-0.00076921"
                           z3="9.88533"
                           zFract="0.44389348"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.30103"
                           xFract="0.47290869"
                           y3="4.1930"
                           yFract="0.46743454"
                           z3="9.97686"
                           zFract="0.44233488"/>
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                           id="a69"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 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"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="1.10585"
                           xFract="0.07348673"
                           y3="0.60164"
                           yFract="0.06707067"
                           z3="5.34934"
                           zFract="0.24802344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37402"
                           xFract="0.07101717"
                           y3="2.85365"
                           yFract="0.31812415"
                           z3="5.52849"
                           zFract="0.24904987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65982"
                           xFract="0.31943379"
                           y3="0.61841"
                           yFract="0.06894018"
                           z3="5.54026"
                           zFract="0.24962772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94982"
                           xFract="0.32032053"
                           y3="2.84798"
                           yFract="0.31749206"
                           z3="5.68859"
                           zFract="0.24917548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23991"
                           xFract="0.14487639"
                           y3="1.29015"
                           yFract="0.14382558"
                           z3="7.61672"
                           zFract="0.35050725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5104"
                           xFract="0.14285821"
                           y3="3.53807"
                           yFract="0.39442311"
                           z3="7.72578"
                           zFract="0.34822909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81774"
                           xFract="0.39545106"
                           y3="1.26512"
                           yFract="0.14103525"
                           z3="7.73091"
                           zFract="0.3484947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0875"
                           xFract="0.39100558"
                           y3="3.55548"
                           yFract="0.39636398"
                           z3="7.9676"
                           zFract="0.35216548"/>
                     <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="3.6439"
                           xFract="0.06825977"
                           y3="5.11382"
                           yFract="0.57008731"
                           z3="5.69916"
                           zFract="0.2496579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92118"
                           xFract="0.06731387"
                           y3="7.35425"
                           yFract="0.81984986"
                           z3="5.87663"
                           zFract="0.25059817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25271"
                           xFract="0.32107722"
                           y3="5.10233"
                           yFract="0.56880641"
                           z3="5.85961"
                           zFract="0.24971449"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51869"
                           xFract="0.31953491"
                           y3="7.33383"
                           yFract="0.81757344"
                           z3="6.02754"
                           zFract="0.25025247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8016"
                           xFract="0.14226832"
                           y3="5.79632"
                           yFract="0.64617223"
                           z3="7.90666"
                           zFract="0.34926021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10468"
                           xFract="0.14359646"
                           y3="8.04071"
                           yFract="0.89637624"
                           z3="8.07738"
                           zFract="0.34980116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39603"
                           xFract="0.39428047"
                           y3="5.7743"
                           yFract="0.64371745"
                           z3="8.09348"
                           zFract="0.35061922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71156"
                           xFract="0.39640338"
                           y3="8.02605"
                           yFract="0.89474195"
                           z3="8.2169"
                           zFract="0.34888177"/>
                     <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="6.24761"
                           xFract="0.5711756"
                           y3="0.5897"
                           yFract="0.0657396"
                           z3="5.71397"
                           zFract="0.25039893"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52888"
                           xFract="0.56908329"
                           y3="2.85772"
                           yFract="0.31857788"
                           z3="5.85728"
                           zFract="0.24967097"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82013"
                           xFract="0.8191107"
                           y3="0.60296"
                           yFract="0.06721782"
                           z3="5.82258"
                           zFract="0.24807466"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13319"
                           xFract="0.81992698"
                           y3="2.87394"
                           yFract="0.32038608"
                           z3="5.95652"
                           zFract="0.24680824"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43638"
                           xFract="0.64620172"
                           y3="1.30796"
                           yFract="0.14581104"
                           z3="7.94696"
                           zFract="0.35105371"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71746"
                           xFract="0.64678264"
                           y3="3.52751"
                           yFract="0.39324589"
                           z3="8.06048"
                           zFract="0.34900266"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04083"
                           xFract="0.89930962"
                           y3="1.28365"
                           yFract="0.14310096"
                           z3="7.93094"
                           zFract="0.3428238"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31677"
                           xFract="0.89677928"
                           y3="3.55028"
                           yFract="0.39578428"
                           z3="8.17249"
                           zFract="0.34674552"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
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                           yFract="0.74343384"
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                           z3="5.54168"
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                           z3="5.68759"
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                           zFract="0.35063717"/>
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                           z3="7.96897"
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                           z3="6.02639"
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                           z3="8.07668"
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                           z3="3.96452"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.71">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.10534"
                           xFract="0.07348353"
                           y3="0.60081"
                           yFract="0.06697814"
                           z3="5.3531"
                           zFract="0.24820358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37329"
                           xFract="0.07098937"
                           y3="2.85288"
                           yFract="0.31803831"
                           z3="5.52698"
                           zFract="0.24898206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66113"
                           xFract="0.31960818"
                           y3="0.61755"
                           yFract="0.06884431"
                           z3="5.54175"
                           zFract="0.24969563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94901"
                           xFract="0.32015172"
                           y3="2.84961"
                           yFract="0.31767377"
                           z3="5.68754"
                           zFract="0.24912559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23901"
                           xFract="0.14477773"
                           y3="1.29036"
                           yFract="0.14384899"
                           z3="7.61956"
                           zFract="0.3506434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51125"
                           xFract="0.14285485"
                           y3="3.53961"
                           yFract="0.39459479"
                           z3="7.72865"
                           zFract="0.34835939"/>
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                           id="a15"
                           x3="4.81889"
                           xFract="0.39555834"
                           y3="1.26519"
                           yFract="0.14104305"
                           z3="7.73171"
                           zFract="0.34852899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08367"
                           xFract="0.39077362"
                           y3="3.55299"
                           yFract="0.39608639"
                           z3="7.96904"
                           zFract="0.35224858"/>
                     <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"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06823336"
                           y3="5.11487"
                           yFract="0.57020436"
                           z3="5.69765"
                           zFract="0.249584"/>
                     <atom elementType="Cu"
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                           x3="4.92185"
                           xFract="0.06736753"
                           y3="7.35445"
                           yFract="0.81987216"
                           z3="5.87933"
                           zFract="0.2507232"/>
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                           id="a27"
                           x3="6.24973"
                           xFract="0.32070364"
                           y3="5.10387"
                           yFract="0.56897809"
                           z3="5.85901"
                           zFract="0.24969223"/>
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                           id="a28"
                           x3="7.52187"
                           xFract="0.31994781"
                           y3="7.33193"
                           yFract="0.81736163"
                           z3="6.02633"
                           zFract="0.25018941"/>
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                           xFract="0.14252061"
                           y3="5.79397"
                           yFract="0.64591025"
                           z3="7.9067"
                           zFract="0.34926239"/>
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                           x3="6.10693"
                           xFract="0.14383117"
                           y3="8.0404"
                           yFract="0.89634168"
                           z3="8.07664"
                           zFract="0.34976029"/>
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                           x3="7.39426"
                           xFract="0.39435482"
                           y3="5.76988"
                           yFract="0.64322471"
                           z3="8.09347"
                           zFract="0.35063123"/>
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                           xFract="0.39662429"
                           y3="8.02618"
                           yFract="0.89475644"
                           z3="8.21032"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.24435"
                           xFract="0.57088213"
                           y3="0.58931"
                           yFract="0.06569612"
                           z3="5.71274"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="1.10656"
                           xFract="0.07376194"
                           y3="0.59792"
                           yFract="0.06665596"
                           z3="5.35412"
                           zFract="0.24825298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37153"
                           xFract="0.07086755"
                           y3="2.85201"
                           yFract="0.31794133"
                           z3="5.52598"
                           zFract="0.24894144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66112"
                           xFract="0.31962998"
                           y3="0.61714"
                           yFract="0.06879861"
                           z3="5.54227"
                           zFract="0.24972086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9479"
                           xFract="0.31998278"
                           y3="2.85072"
                           yFract="0.31779752"
                           z3="5.68644"
                           zFract="0.24907508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2405"
                           xFract="0.14484846"
                           y3="1.29168"
                           yFract="0.14399615"
                           z3="7.62412"
                           zFract="0.3508519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5052"
                           xFract="0.14232834"
                           y3="3.53856"
                           yFract="0.39447774"
                           z3="7.72857"
                           zFract="0.34837483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81613"
                           xFract="0.39535374"
                           y3="1.26407"
                           yFract="0.14091819"
                           z3="7.73135"
                           zFract="0.34852185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08246"
                           xFract="0.39074884"
                           y3="3.55133"
                           yFract="0.39590134"
                           z3="7.97076"
                           zFract="0.35233595"/>
                     <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="3.64383"
                           xFract="0.0682058"
                           y3="5.11467"
                           yFract="0.57018207"
                           z3="5.6979"
                           zFract="0.24959727"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92116"
                           xFract="0.06733137"
                           y3="7.3539"
                           yFract="0.81981084"
                           z3="5.88249"
                           zFract="0.2508751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24597"
                           xFract="0.32021191"
                           y3="5.10618"
                           yFract="0.56923561"
                           z3="5.85955"
                           zFract="0.24972468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52493"
                           xFract="0.3203008"
                           y3="7.3309"
                           yFract="0.81724681"
                           z3="6.02535"
                           zFract="0.2501361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80183"
                           xFract="0.1423694"
                           y3="5.7949"
                           yFract="0.64601393"
                           z3="7.90726"
                           zFract="0.34929021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10781"
                           xFract="0.14409893"
                           y3="8.03711"
                           yFract="0.89597491"
                           z3="8.07695"
                           zFract="0.34977787"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39404"
                           xFract="0.39450515"
                           y3="5.76679"
                           yFract="0.64288024"
                           z3="8.09424"
                           zFract="0.35067333"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7152"
                           xFract="0.39680133"
                           y3="8.02522"
                           yFract="0.89464942"
                           z3="8.20698"
                           zFract="0.34840493"/>
                     <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="6.24481"
                           xFract="0.57092104"
                           y3="0.58941"
                           yFract="0.06570727"
                           z3="5.71281"
                           zFract="0.2503528"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52165"
                           xFract="0.56823058"
                           y3="2.86049"
                           yFract="0.31888667"
                           z3="5.85195"
                           zFract="0.2494359"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82139"
                           xFract="0.81919751"
                           y3="0.60359"
                           yFract="0.06728805"
                           z3="5.82398"
                           zFract="0.24813598"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1298"
                           xFract="0.8198614"
                           y3="2.86922"
                           yFract="0.31985989"
                           z3="5.95406"
                           zFract="0.24670992"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43855"
                           xFract="0.64635817"
                           y3="1.30892"
                           yFract="0.14591806"
                           z3="7.94888"
                           zFract="0.35113637"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7162"
                           xFract="0.64691295"
                           y3="3.52297"
                           yFract="0.39273977"
                           z3="8.05132"
                           zFract="0.34858199"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04137"
                           xFract="0.89970223"
                           y3="1.27752"
                           yFract="0.14241759"
                           z3="7.93639"
                           zFract="0.34308945"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31304"
                           xFract="0.89677245"
                           y3="3.54391"
                           yFract="0.39507416"
                           z3="8.16799"
                           zFract="0.34655475"/>
                     <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="8.82203"
                           xFract="0.56924553"
                           y3="5.10582"
                           yFract="0.56919547"
                           z3="5.99612"
                           zFract="0.24873125"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13655"
                           xFract="0.57165064"
                           y3="7.35073"
                           yFract="0.81945745"
                           z3="6.18247"
                           zFract="0.24997526"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41154"
                           xFract="0.81941159"
                           y3="5.10848"
                           yFract="0.56949201"
                           z3="6.15205"
                           zFract="0.24860678"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6988"
                           xFract="0.81873627"
                           y3="7.36141"
                           yFract="0.82064805"
                           z3="6.37219"
                           zFract="0.25150924"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9782"
                           xFract="0.64407353"
                           y3="5.7709"
                           yFract="0.64333842"
                           z3="8.27293"
                           zFract="0.35163501"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30379"
                           xFract="0.64774197"
                           y3="8.01233"
                           yFract="0.89321244"
                           z3="8.50183"
                           zFract="0.35485911"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59565"
                           xFract="0.89602303"
                           y3="5.79008"
                           yFract="0.6454766"
                           z3="8.33673"
                           zFract="0.34705843"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8650"
                           xFract="0.89527293"
                           y3="8.01318"
                           yFract="0.8933072"
                           z3="8.60488"
                           zFract="0.35232605"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.02059"
                           xFract="0.38369286"
                           y3="0.08924"
                           yFract="0.00994845"
                           z3="9.61495"
                           zFract="0.44159045"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.24535"
                           xFract="0.12364417"
                           y3="6.90415"
                           yFract="0.76967283"
                           z3="9.92816"
                           zFract="0.44144247"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.67826"
                           xFract="0.74304394"
                           y3="-0.01492"
                           yFract="-0.00166328"
                           z3="9.88068"
                           zFract="0.44373922"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.29744"
                           xFract="0.47289541"
                           y3="4.18699"
                           yFract="0.46676455"
                           z3="9.97855"
                           zFract="0.44243496"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.32359"
                           xFract="0.75265337"
                           y3="6.15756"
                           yFract="0.68644317"
                           z3="10.22741"
                           zFract="0.43926003"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.10499"
                           xFract="0.04287579"
                           y3="2.89211"
                           yFract="0.32241166"
                           z3="9.52787"
                           zFract="0.43833105"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.00754"
                           xFract="0.46897134"
                           y3="2.01229"
                           yFract="0.22432956"
                           z3="8.60374"
                           zFract="0.38496724"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.83374"
                           xFract="0.74092519"
                           y3="2.03461"
                           yFract="0.22681779"
                           z3="8.75491"
                           zFract="0.38390253"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.9707"
                           xFract="0.73175741"
                           y3="4.17884"
                           yFract="0.46585599"
                           z3="8.90507"
                           zFract="0.38412071"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.67435"
                           xFract="0.21460383"
                           y3="4.2722"
                           yFract="0.47626373"
                           z3="8.65066"
                           zFract="0.38725214"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.58119"
                           xFract="0.46582679"
                           y3="6.54894"
                           yFract="0.73007411"
                           z3="8.9595"
                           zFract="0.38673818"/>
                     <atom elementType="H"
                           id="a76"
                           x3="0.86193"
                           xFract="0.0530636"
                           y3="0.54482"
                           yFract="0.06073639"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.52573"
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                           y3="0.61704"
                           yFract="0.06878746"
                           z3="5.5424"
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                           yFract="0.31782985"
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                           z3="7.62528"
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                           y3="1.26378"
                           yFract="0.14088586"
                           z3="7.73125"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <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="1.10737"
                           xFract="0.07399128"
                           y3="0.5952"
                           yFract="0.06635274"
                           z3="5.35537"
                           zFract="0.24831412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36947"
                           xFract="0.07079836"
                           y3="2.84967"
                           yFract="0.31768046"
                           z3="5.52522"
                           zFract="0.24891546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6603"
                           xFract="0.31951073"
                           y3="0.61786"
                           yFract="0.06887887"
                           z3="5.54095"
                           zFract="0.24965979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94504"
                           xFract="0.31970355"
                           y3="2.85077"
                           yFract="0.31780309"
                           z3="5.68742"
                           zFract="0.24912945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23888"
                           xFract="0.14483902"
                           y3="1.28903"
                           yFract="0.14370073"
                           z3="7.63117"
                           zFract="0.3511934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50195"
                           xFract="0.14202307"
                           y3="3.5384"
                           yFract="0.3944599"
                           z3="7.72752"
                           zFract="0.34833497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81414"
                           xFract="0.39516193"
                           y3="1.26406"
                           yFract="0.14091708"
                           z3="7.72977"
                           zFract="0.34845311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07816"
                           xFract="0.39031597"
                           y3="3.55164"
                           yFract="0.39593589"
                           z3="7.97241"
                           zFract="0.35242563"/>
                     <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="3.64167"
                           xFract="0.06809363"
                           y3="5.11293"
                           yFract="0.56998809"
                           z3="5.69922"
                           zFract="0.24966865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92075"
                           xFract="0.06728674"
                           y3="7.35399"
                           yFract="0.81982087"
                           z3="5.88329"
                           zFract="0.25091386"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24377"
                           xFract="0.31991484"
                           y3="5.1077"
                           yFract="0.56940505"
                           z3="5.8613"
                           zFract="0.249811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52572"
                           xFract="0.32041493"
                           y3="7.33022"
                           yFract="0.817171"
                           z3="6.02473"
                           zFract="0.25010572"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79803"
                           xFract="0.14211369"
                           y3="5.79289"
                           yFract="0.64578986"
                           z3="7.90957"
                           zFract="0.34941345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10693"
                           xFract="0.1441166"
                           y3="8.03526"
                           yFract="0.89576868"
                           z3="8.07968"
                           zFract="0.34991221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39395"
                           xFract="0.39461306"
                           y3="5.76469"
                           yFract="0.64264613"
                           z3="8.09433"
                           zFract="0.35068134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71527"
                           xFract="0.39693804"
                           y3="8.02288"
                           yFract="0.89438856"
                           z3="8.20685"
                           zFract="0.34840251"/>
                     <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="6.24724"
                           xFract="0.57107709"
                           y3="0.59083"
                           yFract="0.06586557"
                           z3="5.71381"
                           zFract="0.25039056"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51865"
                           xFract="0.56784952"
                           y3="2.86213"
                           yFract="0.3190695"
                           z3="5.85235"
                           zFract="0.24946068"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81981"
                           xFract="0.81902257"
                           y3="0.60399"
                           yFract="0.06733265"
                           z3="5.82592"
                           zFract="0.24823134"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12708"
                           xFract="0.81973397"
                           y3="2.86678"
                           yFract="0.31958788"
                           z3="5.95344"
                           zFract="0.24669261"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43792"
                           xFract="0.64634003"
                           y3="1.30815"
                           yFract="0.14583222"
                           z3="7.95144"
                           zFract="0.35126018"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71398"
                           xFract="0.64685606"
                           y3="3.52013"
                           yFract="0.39242317"
                           z3="8.04682"
                           zFract="0.34838097"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0423"
                           xFract="0.89995705"
                           y3="1.27455"
                           yFract="0.1420865"
                           z3="7.93964"
                           zFract="0.34324496"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31001"
                           xFract="0.89662394"
                           y3="3.54131"
                           yFract="0.39478431"
                           z3="8.16626"
                           zFract="0.34648627"/>
                     <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="8.82222"
                           xFract="0.56930277"
                           y3="5.10512"
                           yFract="0.56911744"
                           z3="5.9967"
                           zFract="0.24875921"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13894"
                           xFract="0.57193554"
                           y3="7.34976"
                           yFract="0.81934932"
                           z3="6.18098"
                           zFract="0.24989973"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41098"
                           xFract="0.81949574"
                           y3="5.10599"
                           yFract="0.56921442"
                           z3="6.1510"
                           zFract="0.24856304"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69939"
                           xFract="0.81892991"
                           y3="7.35895"
                           yFract="0.82037381"
                           z3="6.36965"
                           zFract="0.25139189"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97553"
                           xFract="0.64374269"
                           y3="5.77221"
                           yFract="0.64348446"
                           z3="8.27196"
                           zFract="0.35159479"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30336"
                           xFract="0.64760267"
                           y3="8.01409"
                           yFract="0.89340865"
                           z3="8.49277"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" 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="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.76">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.10593"
                           xFract="0.07384876"
                           y3="0.59526"
                           yFract="0.06635943"
                           z3="5.35624"
                           zFract="0.2483592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36778"
                           xFract="0.07078216"
                           y3="2.84702"
                           yFract="0.31738504"
                           z3="5.52698"
                           zFract="0.24900775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65993"
                           xFract="0.31949052"
                           y3="0.61758"
                           yFract="0.06884766"
                           z3="5.5408"
                           zFract="0.24965425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94319"
                           xFract="0.31955859"
                           y3="2.85016"
                           yFract="0.31773509"
                           z3="5.68872"
                           zFract="0.2491971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23911"
                           xFract="0.14498009"
                           y3="1.28689"
                           yFract="0.14346216"
                           z3="7.63583"
                           zFract="0.35141603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49939"
                           xFract="0.1419322"
                           y3="3.53558"
                           yFract="0.39414553"
                           z3="7.72782"
                           zFract="0.34836121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81323"
                           xFract="0.39504953"
                           y3="1.2645"
                           yFract="0.14096613"
                           z3="7.72843"
                           zFract="0.34839182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0751"
                           xFract="0.39009903"
                           y3="3.55022"
                           yFract="0.39577759"
                           z3="7.97286"
                           zFract="0.35245805"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64038"
                           xFract="0.06804335"
                           y3="5.11159"
                           yFract="0.56983871"
                           z3="5.69909"
                           zFract="0.24966848"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9209"
                           xFract="0.06731402"
                           y3="7.35376"
                           yFract="0.81979523"
                           z3="5.88147"
                           zFract="0.250828"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24452"
                           xFract="0.32003176"
                           y3="5.1069"
                           yFract="0.56931587"
                           z3="5.86236"
                           zFract="0.24986015"/>
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                           id="a28"
                           x3="7.52369"
                           xFract="0.32020481"
                           y3="7.33047"
                           yFract="0.81719887"
                           z3="6.02567"
                           zFract="0.25015548"/>
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                           x3="4.7945"
                           xFract="0.14188409"
                           y3="5.79088"
                           yFract="0.64556578"
                           z3="7.90948"
                           zFract="0.34942275"/>
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                           x3="6.1055"
                           xFract="0.14407721"
                           y3="8.03348"
                           yFract="0.89557024"
                           z3="8.08095"
                           zFract="0.34997919"/>
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                           xFract="0.39436838"
                           y3="5.76464"
                           yFract="0.64264055"
                           z3="8.09243"
                           zFract="0.35059923"/>
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                           xFract="0.39666403"
                           y3="8.02536"
                           yFract="0.89466503"
                           z3="8.20684"
                           zFract="0.34840196"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           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"
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                           x3="6.24761"
                           xFract="0.57105621"
                           y3="0.59185"
                           yFract="0.06597928"
                           z3="5.71379"
                           zFract="0.25038685"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51762"
                           xFract="0.56775995"
                           y3="2.86195"
                           yFract="0.31904943"
                           z3="5.85425"
                           zFract="0.24955354"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81892"
                           xFract="0.81894376"
                           y3="0.60386"
                           yFract="0.06731815"
                           z3="5.82646"
                           zFract="0.24825959"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12643"
                           xFract="0.81975499"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="5.95333"
                           zFract="0.24669182"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43888"
                           xFract="0.6465078"
                           y3="1.3068"
                           yFract="0.14568172"
                           z3="7.95355"
                           zFract="0.35135915"/>
                     <atom elementType="Cu"
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                           x3="8.71363"
                           xFract="0.6469394"
                           y3="3.51802"
                           yFract="0.39218795"
                           z3="8.04827"
                           zFract="0.34845387"/>
                     <atom elementType="Cu"
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                           x3="10.04161"
                           xFract="0.89991812"
                           y3="1.27405"
                           yFract="0.14203076"
                           z3="7.93834"
                           zFract="0.34318649"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30892"
                           xFract="0.89651136"
                           y3="3.54144"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
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                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1054"
                           xFract="0.07379308"
                           y3="0.59534"
                           yFract="0.06636835"
                           z3="5.35653"
                           zFract="0.24837427"/>
                     <atom elementType="Cu"
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                           xFract="0.07077704"
                           y3="2.84612"
                           yFract="0.31728471"
                           z3="5.52763"
                           zFract="0.24904154"/>
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                           id="a11"
                           x3="3.65982"
                           xFract="0.3194871"
                           y3="0.61745"
                           yFract="0.06883316"
                           z3="5.54079"
                           zFract="0.24965431"/>
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                           xFract="0.31951322"
                           y3="2.84995"
                           yFract="0.31771168"
                           z3="5.68916"
                           zFract="0.2492199"/>
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                           xFract="0.14503152"
                           y3="1.28619"
                           yFract="0.14338412"
                           z3="7.63736"
                           zFract="0.35148896"/>
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                           xFract="0.14190419"
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                           yFract="0.39403294"
                           z3="7.72795"
                           zFract="0.34837153"/>
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                           xFract="0.3950122"
                           y3="1.26465"
                           yFract="0.14098285"
                           z3="7.72799"
                           zFract="0.34837169"/>
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                           xFract="0.3900318"
                           y3="3.54969"
                           yFract="0.39571851"
                           z3="7.97299"
                           zFract="0.35246795"/>
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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"/>
                     <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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                           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"
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                           xFract="0.06802759"
                           y3="5.11116"
                           yFract="0.56979077"
                           z3="5.69901"
                           zFract="0.24966661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92097"
                           xFract="0.06732578"
                           y3="7.35367"
                           yFract="0.8197852"
                           z3="5.88081"
                           zFract="0.25079683"/>
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                           id="a27"
                           x3="6.24482"
                           xFract="0.32007853"
                           y3="5.10658"
                           yFract="0.5692802"
                           z3="5.8627"
                           zFract="0.24987585"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52295"
                           xFract="0.32012773"
                           y3="7.33057"
                           yFract="0.81721002"
                           z3="6.02602"
                           zFract="0.25017395"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79333"
                           xFract="0.14180764"
                           y3="5.79022"
                           yFract="0.64549221"
                           z3="7.90938"
                           zFract="0.34942251"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10502"
                           xFract="0.14406524"
                           y3="8.03286"
                           yFract="0.89550112"
                           z3="8.08133"
                           zFract="0.34999953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39046"
                           xFract="0.39427793"
                           y3="5.76465"
                           yFract="0.64264167"
                           z3="8.09175"
                           zFract="0.35056984"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71336"
                           xFract="0.39656294"
                           y3="8.02631"
                           yFract="0.89477093"
                           z3="8.20682"
                           zFract="0.34840087"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"
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                           xFract="0.57104562"
                           y3="0.59218"
                           yFract="0.06601607"
                           z3="5.71376"
                           zFract="0.25038465"/>
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                           id="a42"
                           x3="7.51731"
                           xFract="0.56773554"
                           y3="2.86185"
                           yFract="0.31903829"
                           z3="5.85491"
                           zFract="0.24958572"/>
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                           id="a43"
                           x3="8.81864"
                           xFract="0.81892002"
                           y3="0.6038"
                           yFract="0.06731147"
                           z3="5.82662"
                           zFract="0.24826804"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12625"
                           xFract="0.81976535"
                           y3="2.86477"
                           yFract="0.31936381"
                           z3="5.9533"
                           zFract="0.24669176"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43926"
                           xFract="0.64657007"
                           y3="1.30634"
                           yFract="0.14563044"
                           z3="7.95426"
                           zFract="0.3513923"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71356"
                           xFract="0.64697151"
                           y3="3.51732"
                           yFract="0.39210991"
                           z3="8.04888"
                           zFract="0.348484"/>
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                           id="a47"
                           x3="10.04132"
                           xFract="0.8998962"
                           y3="1.27394"
                           yFract="0.1420185"
                           z3="7.93781"
                           zFract="0.34316252"/>
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                           id="a48"
                           x3="11.3086"
                           xFract="0.89647543"
                           y3="3.54153"
                           yFract="0.39480883"
                           z3="8.16744"
                           zFract="0.3465456"/>
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                           id="a49"
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
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                           z3="4.1228"
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                           y3="8.91134"
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                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           y3="5.1032"
                           yFract="0.5689034"
                           z3="5.99893"
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                           id="a58"
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                           xFract="0.57179609"
                           y3="7.35201"
                           yFract="0.81960014"
                           z3="6.18057"
                           zFract="0.24987708"/>
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                           xFract="0.81958718"
                           y3="5.10356"
                           yFract="0.56894353"
                           z3="6.15001"
                           zFract="0.24852172"/>
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                           xFract="0.81913895"
                           y3="7.35529"
                           yFract="0.8199658"
                           z3="6.37052"
                           zFract="0.25143885"/>
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                           yFract="0.64346662"
                           z3="8.26808"
                           zFract="0.35140934"/>
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                           y3="8.01613"
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                           z3="8.33829"
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.78">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           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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                           y3="0.59536"
                           yFract="0.06637058"
                           z3="5.35676"
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                           xFract="0.07075997"
                           y3="2.84406"
                           yFract="0.31705506"
                           z3="5.52933"
                           zFract="0.24912906"/>
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                           x3="3.65891"
                           xFract="0.31943634"
                           y3="0.61678"
                           yFract="0.06875847"
                           z3="5.54089"
                           zFract="0.24966277"/>
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                           y3="2.85018"
                           yFract="0.31773732"
                           z3="5.6889"
                           zFract="0.24920945"/>
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                           y3="1.28467"
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                           z3="7.64129"
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                           y3="3.53266"
                           yFract="0.39382001"
                           z3="7.72908"
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                           y3="1.26441"
                           yFract="0.14095609"
                           z3="7.72774"
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                           xFract="0.3899993"
                           y3="3.54796"
                           yFract="0.39552565"
                           z3="7.97248"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56967261"
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                           yFract="0.56911298"
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                           yFract="0.81724681"
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                           yFract="0.64525475"
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                           z3="8.08229"
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                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <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="1.10418"
                           xFract="0.07367348"
                           y3="0.59537"
                           yFract="0.06637169"
                           z3="5.35684"
                           zFract="0.24839235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36537"
                           xFract="0.07075355"
                           y3="2.84334"
                           yFract="0.3169748"
                           z3="5.52993"
                           zFract="0.24915994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6586"
                           xFract="0.31941971"
                           y3="0.61654"
                           yFract="0.06873172"
                           z3="5.54093"
                           zFract="0.24966596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94157"
                           xFract="0.31939589"
                           y3="2.85027"
                           yFract="0.31774735"
                           z3="5.68881"
                           zFract="0.24920584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2375"
                           xFract="0.14497717"
                           y3="1.28414"
                           yFract="0.14315559"
                           z3="7.64267"
                           zFract="0.35174777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49549"
                           xFract="0.14175457"
                           y3="3.53199"
                           yFract="0.39374532"
                           z3="7.72948"
                           zFract="0.34845672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81296"
                           xFract="0.39503343"
                           y3="1.26432"
                           yFract="0.14094606"
                           z3="7.72764"
                           zFract="0.34835565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0723"
                           xFract="0.38998774"
                           y3="3.54735"
                           yFract="0.39545765"
                           z3="7.97231"
                           zFract="0.35244499"/>
                     <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="3.63898"
                           xFract="0.0680113"
                           y3="5.10973"
                           yFract="0.56963136"
                           z3="5.69961"
                           zFract="0.24970014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92055"
                           xFract="0.06736959"
                           y3="7.35215"
                           yFract="0.81961575"
                           z3="5.87941"
                           zFract="0.25073457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24491"
                           xFract="0.3201994"
                           y3="5.10456"
                           yFract="0.56905501"
                           z3="5.86219"
                           zFract="0.24985492"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52099"
                           xFract="0.31991328"
                           y3="7.33102"
                           yFract="0.81726018"
                           z3="6.02695"
                           zFract="0.25022271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78938"
                           xFract="0.14158574"
                           y3="5.78734"
                           yFract="0.64517114"
                           z3="7.90777"
                           zFract="0.34936281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1025"
                           xFract="0.14383442"
                           y3="8.03263"
                           yFract="0.89547548"
                           z3="8.08262"
                           zFract="0.35006801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38905"
                           xFract="0.3940861"
                           y3="5.76565"
                           yFract="0.64275315"
                           z3="8.09039"
                           zFract="0.35050811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71077"
                           xFract="0.39645529"
                           y3="8.02374"
                           yFract="0.89448443"
                           z3="8.20675"
                           zFract="0.34840934"/>
                     <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="6.24743"
                           xFract="0.57102715"
                           y3="0.59206"
                           yFract="0.06600269"
                           z3="5.71274"
                           zFract="0.25033751"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51703"
                           xFract="0.56779066"
                           y3="2.86037"
                           yFract="0.3188733"
                           z3="5.85669"
                           zFract="0.24967292"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81739"
                           xFract="0.8188836"
                           y3="0.60228"
                           yFract="0.06714202"
                           z3="5.82565"
                           zFract="0.24822845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12576"
                           xFract="0.81973742"
                           y3="2.86442"
                           yFract="0.31932479"
                           z3="5.95348"
                           zFract="0.24670224"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44025"
                           xFract="0.64671353"
                           y3="1.30548"
                           yFract="0.14553457"
                           z3="7.95624"
                           zFract="0.35148423"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71233"
                           xFract="0.64674099"
                           y3="3.51933"
                           yFract="0.39233398"
                           z3="8.05125"
                           zFract="0.34859594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04199"
                           xFract="0.90000427"
                           y3="1.27316"
                           yFract="0.14193154"
                           z3="7.93532"
                           zFract="0.34304449"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3077"
                           xFract="0.89641286"
                           y3="3.54109"
                           yFract="0.39475978"
                           z3="8.16764"
                           zFract="0.34655837"/>
                     <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="8.82169"
                           xFract="0.56940147"
                           y3="5.10242"
                           yFract="0.56881644"
                           z3="5.99951"
                           zFract="0.24889774"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13686"
                           xFract="0.5715329"
                           y3="7.35339"
                           yFract="0.81975399"
                           z3="6.18044"
                           zFract="0.24987421"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40976"
                           xFract="0.81960159"
                           y3="5.10196"
                           yFract="0.56876516"
                           z3="6.1492"
                           zFract="0.24848843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69904"
                           xFract="0.81917151"
                           y3="7.35399"
                           yFract="0.81982087"
                           z3="6.37164"
                           zFract="0.25149501"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97206"
                           xFract="0.64331675"
                           y3="5.77384"
                           yFract="0.64366617"
                           z3="8.26288"
                           zFract="0.35117396"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30099"
                           xFract="0.64715478"
                           y3="8.01803"
                           yFract="0.89384788"
                           z3="8.48656"
                           zFract="0.35413769"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58616"
                           xFract="0.89528893"
                           y3="5.78678"
                           yFract="0.64510872"
                           z3="8.33846"
                           zFract="0.3471729"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86542"
                           xFract="0.89555454"
                           y3="8.00884"
                           yFract="0.89282338"
                           z3="8.60151"
                           zFract="0.35217319"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.97095"
                           xFract="0.37778492"
                           y3="0.10922"
                           yFract="0.01217582"
                           z3="9.6096"
                           zFract="0.44144807"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.2239"
                           xFract="0.12192278"
                           y3="6.89781"
                           yFract="0.76896605"
                           z3="9.92775"
                           zFract="0.44149562"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.66724"
                           xFract="0.74220748"
                           y3="-0.01904"
                           yFract="-0.00212257"
                           z3="9.87916"
                           zFract="0.44370623"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.29183"
                           xFract="0.47275628"
                           y3="4.17973"
                           yFract="0.4659552"
                           z3="9.97047"
                           zFract="0.4420823"/>
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                           id="a69"
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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"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <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="1.10346"
                           xFract="0.07363387"
                           y3="0.59483"
                           yFract="0.06631149"
                           z3="5.35677"
                           zFract="0.24839203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36379"
                           xFract="0.07073965"
                           y3="2.84084"
                           yFract="0.3166961"
                           z3="5.53179"
                           zFract="0.24925637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65711"
                           xFract="0.31931621"
                           y3="0.61581"
                           yFract="0.06865034"
                           z3="5.54148"
                           zFract="0.24969741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94055"
                           xFract="0.31928563"
                           y3="2.85048"
                           yFract="0.31777076"
                           z3="5.68806"
                           zFract="0.24917307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23542"
                           xFract="0.14491105"
                           y3="1.28171"
                           yFract="0.14288469"
                           z3="7.64823"
                           zFract="0.35201998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49262"
                           xFract="0.14159487"
                           y3="3.52987"
                           yFract="0.39350898"
                           z3="7.73107"
                           zFract="0.34854351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81236"
                           xFract="0.39504873"
                           y3="1.2630"
                           yFract="0.14079891"
                           z3="7.72714"
                           zFract="0.34833601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0706"
                           xFract="0.38991171"
                           y3="3.54576"
                           yFract="0.39528039"
                           z3="7.97135"
                           zFract="0.35240729"/>
                     <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="3.63788"
                           xFract="0.06799882"
                           y3="5.10804"
                           yFract="0.56944296"
                           z3="5.70015"
                           zFract="0.2497316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91997"
                           xFract="0.06741181"
                           y3="7.35038"
                           yFract="0.81941843"
                           z3="5.87883"
                           zFract="0.25071185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24456"
                           xFract="0.32027164"
                           y3="5.10265"
                           yFract="0.56884208"
                           z3="5.86131"
                           zFract="0.24981763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51908"
                           xFract="0.31972754"
                           y3="7.33104"
                           yFract="0.81726241"
                           z3="6.02732"
                           zFract="0.25024563"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78628"
                           xFract="0.14145434"
                           y3="5.78431"
                           yFract="0.64483336"
                           z3="7.90643"
                           zFract="0.34931363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09937"
                           xFract="0.14356296"
                           y3="8.03207"
                           yFract="0.89541305"
                           z3="8.08423"
                           zFract="0.35015389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38612"
                           xFract="0.39378621"
                           y3="5.76595"
                           yFract="0.64278659"
                           z3="8.08887"
                           zFract="0.3504444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70836"
                           xFract="0.39633284"
                           y3="8.02175"
                           yFract="0.89426258"
                           z3="8.20638"
                           zFract="0.34840217"/>
                     <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="6.24685"
                           xFract="0.57098774"
                           y3="0.59176"
                           yFract="0.06596925"
                           z3="5.71183"
                           zFract="0.25029678"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5171"
                           xFract="0.56788739"
                           y3="2.85875"
                           yFract="0.3186927"
                           z3="5.8580"
                           zFract="0.24973719"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81625"
                           xFract="0.81886947"
                           y3="0.60055"
                           yFract="0.06694916"
                           z3="5.82466"
                           zFract="0.24818795"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12482"
                           xFract="0.81964156"
                           y3="2.86451"
                           yFract="0.31933482"
                           z3="5.95373"
                           zFract="0.24671659"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44139"
                           xFract="0.64683816"
                           y3="1.30522"
                           yFract="0.14550558"
                           z3="7.95812"
                           zFract="0.35157002"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71076"
                           xFract="0.64653481"
                           y3="3.52031"
                           yFract="0.39244323"
                           z3="8.05356"
                           zFract="0.34870775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0417"
                           xFract="0.89998513"
                           y3="1.2730"
                           yFract="0.14191371"
                           z3="7.93296"
                           zFract="0.34293432"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30546"
                           xFract="0.89618689"
                           y3="3.54126"
                           yFract="0.39477874"
                           z3="8.16763"
                           zFract="0.34656407"/>
                     <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"
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                           yFract="0.24343384"
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                           z3="7.90494"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.83">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.10305"
                           xFract="0.07374862"
                           y3="0.59205"
                           yFract="0.06600158"
                           z3="5.35631"
                           zFract="0.24837617"/>
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                           id="a10"
                           x3="2.36158"
                           xFract="0.0706754"
                           y3="2.83815"
                           yFract="0.31639622"
                           z3="5.5337"
                           zFract="0.2493573"/>
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                           id="a11"
                           x3="3.65388"
                           xFract="0.31901232"
                           y3="0.61566"
                           yFract="0.06863362"
                           z3="5.54352"
                           zFract="0.24980316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93869"
                           xFract="0.31915137"
                           y3="2.84966"
                           yFract="0.31767935"
                           z3="5.68649"
                           zFract="0.24910578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22961"
                           xFract="0.14459598"
                           y3="1.27727"
                           yFract="0.14238972"
                           z3="7.65866"
                           zFract="0.35253593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48712"
                           xFract="0.14123203"
                           y3="3.52683"
                           yFract="0.39317008"
                           z3="7.73347"
                           zFract="0.34867762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81046"
                           xFract="0.3950883"
                           y3="1.25898"
                           yFract="0.14035076"
                           z3="7.72637"
                           zFract="0.34831191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06744"
                           xFract="0.3897473"
                           y3="3.54322"
                           yFract="0.39499724"
                           z3="7.96926"
                           zFract="0.35232211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0678978"
                           y3="5.10455"
                           yFract="0.56905389"
                           z3="5.70061"
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                           id="a26"
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                           xFract="0.06743158"
                           y3="7.34703"
                           yFract="0.81904498"
                           z3="5.88067"
                           zFract="0.25080916"/>
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                           x3="6.24228"
                           xFract="0.32019951"
                           y3="5.09998"
                           yFract="0.56854443"
                           z3="5.85877"
                           zFract="0.2497089"/>
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                           xFract="0.31950628"
                           y3="7.32928"
                           yFract="0.81706621"
                           z3="6.02601"
                           zFract="0.25019632"/>
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                           xFract="0.14147701"
                           y3="5.77814"
                           yFract="0.64414553"
                           z3="7.90459"
                           zFract="0.34924673"/>
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                           xFract="0.14300866"
                           y3="8.03018"
                           yFract="0.89520236"
                           z3="8.08705"
                           zFract="0.35030968"/>
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                           xFract="0.39305975"
                           y3="5.76441"
                           yFract="0.64261491"
                           z3="8.08622"
                           zFract="0.35034626"/>
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                           x3="8.70472"
                           xFract="0.39607149"
                           y3="8.02012"
                           yFract="0.89408087"
                           z3="8.20479"
                           zFract="0.34834043"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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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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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <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="1.10297"
                           xFract="0.07377198"
                           y3="0.59149"
                           yFract="0.06593915"
                           z3="5.35642"
                           zFract="0.24838252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3614"
                           xFract="0.07064467"
                           y3="2.83839"
                           yFract="0.31642297"
                           z3="5.53366"
                           zFract="0.24935553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65356"
                           xFract="0.31896417"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.54381"
                           zFract="0.24981724"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93849"
                           xFract="0.31915869"
                           y3="2.84918"
                           yFract="0.31762584"
                           z3="5.68656"
                           zFract="0.24911046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22849"
                           xFract="0.14449771"
                           y3="1.27709"
                           yFract="0.14236966"
                           z3="7.65968"
                           zFract="0.35258756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48632"
                           xFract="0.14117413"
                           y3="3.52648"
                           yFract="0.39313106"
                           z3="7.73347"
                           zFract="0.34868051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81041"
                           xFract="0.39509847"
                           y3="1.25871"
                           yFract="0.14032066"
                           z3="7.72647"
                           zFract="0.34831722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06701"
                           xFract="0.3897446"
                           y3="3.54252"
                           yFract="0.3949192"
                           z3="7.96912"
                           zFract="0.35231791"/>
                     <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="3.63418"
                           xFract="0.06785329"
                           y3="5.10422"
                           yFract="0.56901711"
                           z3="5.70052"
                           zFract="0.2497661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91794"
                           xFract="0.06741328"
                           y3="7.34682"
                           yFract="0.81902156"
                           z3="5.88135"
                           zFract="0.25084247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24174"
                           xFract="0.32015009"
                           y3="5.09993"
                           yFract="0.56853886"
                           z3="5.85842"
                           zFract="0.24969404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51546"
                           xFract="0.31950589"
                           y3="7.32873"
                           yFract="0.8170049"
                           z3="6.02553"
                           zFract="0.25017553"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78288"
                           xFract="0.14151051"
                           y3="5.77738"
                           yFract="0.64406081"
                           z3="7.90442"
                           zFract="0.34924025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09188"
                           xFract="0.14296"
                           y3="8.02989"
                           yFract="0.89517003"
                           z3="8.08706"
                           zFract="0.35031257"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37681"
                           xFract="0.39299511"
                           y3="5.76399"
                           yFract="0.64256809"
                           z3="8.08611"
                           zFract="0.3503444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70449"
                           xFract="0.39604038"
                           y3="8.02028"
                           yFract="0.89409871"
                           z3="8.2045"
                           zFract="0.34832715"/>
                     <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="6.2444"
                           xFract="0.57078868"
                           y3="0.59108"
                           yFract="0.06589344"
                           z3="5.71205"
                           zFract="0.25031536"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51759"
                           xFract="0.56810301"
                           y3="2.85572"
                           yFract="0.31835492"
                           z3="5.85803"
                           zFract="0.24974225"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81533"
                           xFract="0.81897323"
                           y3="0.59708"
                           yFract="0.06656232"
                           z3="5.82391"
                           zFract="0.24816104"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12135"
                           xFract="0.8192556"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.95342"
                           zFract="0.24671047"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44081"
                           xFract="0.64673656"
                           y3="1.30604"
                           yFract="0.145597"
                           z3="7.96092"
                           zFract="0.35170234"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70747"
                           xFract="0.64625565"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="8.05733"
                           zFract="0.34889616"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03964"
                           xFract="0.89980266"
                           y3="1.2727"
                           yFract="0.14188026"
                           z3="7.92869"
                           zFract="0.34273944"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29862"
                           xFract="0.89544408"
                           y3="3.54273"
                           yFract="0.39494261"
                           z3="8.16706"
                           zFract="0.34655448"/>
                     <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="8.81764"
                           xFract="0.56905941"
                           y3="5.10153"
                           yFract="0.56871722"
                           z3="5.99436"
                           zFract="0.2486681"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13188"
                           xFract="0.57103596"
                           y3="7.35367"
                           yFract="0.8197852"
                           z3="6.17719"
                           zFract="0.24973488"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40737"
                           xFract="0.81941999"
                           y3="5.10107"
                           yFract="0.56866594"
                           z3="6.1480"
                           zFract="0.24844023"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69544"
                           xFract="0.81893958"
                           y3="7.3519"
                           yFract="0.81958788"
                           z3="6.37008"
                           zFract="0.25143534"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96502"
                           xFract="0.64244687"
                           y3="5.77725"
                           yFract="0.64404631"
                           z3="8.25192"
                           zFract="0.35067182"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29788"
                           xFract="0.6468436"
                           y3="8.01822"
                           yFract="0.89386906"
                           z3="8.48393"
                           zFract="0.35402235"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5783"
                           xFract="0.89460079"
                           y3="5.78549"
                           yFract="0.64496491"
                           z3="8.34035"
                           zFract="0.34728684"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85922"
                           xFract="0.89519011"
                           y3="8.00461"
                           yFract="0.89235182"
                           z3="8.60418"
                           zFract="0.35232404"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.92313"
                           xFract="0.37222839"
                           y3="0.12604"
                           yFract="0.01405091"
                           z3="9.60461"
                           zFract="0.44132269"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.19431"
                           xFract="0.11944453"
                           y3="6.89093"
                           yFract="0.76819907"
                           z3="9.92115"
                           zFract="0.4412813"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.6638"
                           xFract="0.74155343"
                           y3="-0.01325"
                           yFract="-0.00147711"
                           z3="9.88435"
                           zFract="0.4439512"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.28386"
                           xFract="0.47180983"
                           y3="4.1829"
                           yFract="0.46630859"
                           z3="9.96936"
                           zFract="0.44204767"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.28425"
                           xFract="0.74700196"
                           y3="6.19085"
                           yFract="0.69015433"
                           z3="10.21403"
                           zFract="0.43868709"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.05664"
                           xFract="0.03600913"
                           y3="2.9316"
                           yFract="0.326814"
                           z3="9.54218"
                           zFract="0.43907932"/>
                     <atom elementType="H"
                           id="a71"
                           x3="6.00322"
                           xFract="0.46929398"
                           y3="1.99896"
                           yFract="0.22284354"
                           z3="8.60223"
                           zFract="0.38493077"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.85432"
                           xFract="0.74283458"
                           y3="2.03605"
                           yFract="0.22697832"
                           z3="8.76786"
                           zFract="0.38445133"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.96162"
                           xFract="0.72992345"
                           y3="4.19606"
                           yFract="0.46777567"
                           z3="8.89717"
                           zFract="0.38374566"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.65626"
                           xFract="0.21391582"
                           y3="4.2531"
                           yFract="0.47413447"
                           z3="8.65517"
                           zFract="0.38754888"/>
                     <atom elementType="H"
                           id="a75"
                           x3="8.56563"
                           xFract="0.46457813"
                           y3="6.54434"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <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="1.10289"
                           xFract="0.07379646"
                           y3="0.59091"
                           yFract="0.06587449"
                           z3="5.35654"
                           zFract="0.24838938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36122"
                           xFract="0.07061394"
                           y3="2.83863"
                           yFract="0.31644973"
                           z3="5.53362"
                           zFract="0.24935376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65322"
                           xFract="0.31891298"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.54412"
                           zFract="0.24983229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93829"
                           xFract="0.31916768"
                           y3="2.84867"
                           yFract="0.31756898"
                           z3="5.68664"
                           zFract="0.24911566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22732"
                           xFract="0.14439461"
                           y3="1.27691"
                           yFract="0.14234959"
                           z3="7.66073"
                           zFract="0.35264074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48549"
                           xFract="0.14111389"
                           y3="3.52612"
                           yFract="0.39309093"
                           z3="7.73347"
                           zFract="0.34868351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81037"
                           xFract="0.3951107"
                           y3="1.25842"
                           yFract="0.14028833"
                           z3="7.72656"
                           zFract="0.34832206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06656"
                           xFract="0.38974109"
                           y3="3.5418"
                           yFract="0.39483893"
                           z3="7.96897"
                           zFract="0.35231334"/>
                     <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="3.63352"
                           xFract="0.06780837"
                           y3="5.10388"
                           yFract="0.5689792"
                           z3="5.70042"
                           zFract="0.24976386"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91761"
                           xFract="0.06739304"
                           y3="7.34661"
                           yFract="0.81899815"
                           z3="5.88206"
                           zFract="0.25087725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24118"
                           xFract="0.32009873"
                           y3="5.09988"
                           yFract="0.56853328"
                           z3="5.85806"
                           zFract="0.24967877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51513"
                           xFract="0.31950564"
                           y3="7.32816"
                           yFract="0.81694135"
                           z3="6.02503"
                           zFract="0.25015386"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78278"
                           xFract="0.14154472"
                           y3="5.77659"
                           yFract="0.64397274"
                           z3="7.90424"
                           zFract="0.34923337"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09117"
                           xFract="0.14290747"
                           y3="8.0296"
                           yFract="0.8951377"
                           z3="8.08707"
                           zFract="0.35031558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37586"
                           xFract="0.39292826"
                           y3="5.76354"
                           yFract="0.64251793"
                           z3="8.08599"
                           zFract="0.35034224"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70425"
                           xFract="0.39600774"
                           y3="8.02045"
                           yFract="0.89411766"
                           z3="8.2042"
                           zFract="0.34831342"/>
                     <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="6.24401"
                           xFract="0.57075042"
                           y3="0.59109"
                           yFract="0.06589456"
                           z3="5.71251"
                           zFract="0.25033816"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51753"
                           xFract="0.56810665"
                           y3="2.85555"
                           yFract="0.31833596"
                           z3="5.85765"
                           zFract="0.24972479"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81551"
                           xFract="0.81900285"
                           y3="0.59686"
                           yFract="0.0665378"
                           z3="5.82416"
                           zFract="0.24817268"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12087"
                           xFract="0.81920754"
                           y3="2.86545"
                           yFract="0.31943961"
                           z3="5.95315"
                           zFract="0.24669908"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43997"
                           xFract="0.64664981"
                           y3="1.30614"
                           yFract="0.14560814"
                           z3="7.96102"
                           zFract="0.35170931"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70729"
                           xFract="0.64624825"
                           y3="3.51943"
                           yFract="0.39234513"
                           z3="8.05752"
                           zFract="0.34890594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03959"
                           xFract="0.89981726"
                           y3="1.27235"
                           yFract="0.14184124"
                           z3="7.92831"
                           zFract="0.34272225"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29808"
                           xFract="0.89538632"
                           y3="3.54283"
                           yFract="0.39495376"
                           z3="8.16698"
                           zFract="0.3465521"/>
                     <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="8.81694"
                           xFract="0.56899285"
                           y3="5.10151"
                           yFract="0.568715"
                           z3="5.99364"
                           zFract="0.2486362"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13181"
                           xFract="0.57104863"
                           y3="7.35332"
                           yFract="0.81974618"
                           z3="6.17671"
                           zFract="0.24971303"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4073"
                           xFract="0.8193899"
                           y3="5.10149"
                           yFract="0.56871277"
                           z3="6.14802"
                           zFract="0.24844067"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69504"
                           xFract="0.81890924"
                           y3="7.35175"
                           yFract="0.81957116"
                           z3="6.36946"
                           zFract="0.25140751"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96524"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.88">
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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"
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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="1.10311"
                           xFract="0.07386437"
                           y3="0.59007"
                           yFract="0.06578085"
                           z3="5.35699"
                           zFract="0.24841137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35995"
                           xFract="0.0704573"
                           y3="2.83924"
                           yFract="0.31651773"
                           z3="5.53307"
                           zFract="0.24933048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65212"
                           xFract="0.31876833"
                           y3="0.61699"
                           yFract="0.06878188"
                           z3="5.5446"
                           zFract="0.24985694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9377"
                           xFract="0.31917839"
                           y3="2.84745"
                           yFract="0.31743298"
                           z3="5.68747"
                           zFract="0.24915853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22535"
                           xFract="0.14412422"
                           y3="1.27835"
                           yFract="0.14251012"
                           z3="7.66176"
                           zFract="0.35269259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48496"
                           xFract="0.14106877"
                           y3="3.52601"
                           yFract="0.39307867"
                           z3="7.73355"
                           zFract="0.348689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80853"
                           xFract="0.39496061"
                           y3="1.25792"
                           yFract="0.14023259"
                           z3="7.72723"
                           zFract="0.34835979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06588"
                           xFract="0.38973811"
                           y3="3.54067"
                           yFract="0.39471296"
                           z3="7.96876"
                           zFract="0.35230729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63204"
                           xFract="0.06766198"
                           y3="5.10394"
                           yFract="0.56898589"
                           z3="5.6999"
                           zFract="0.24974351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91581"
                           xFract="0.06723348"
                           y3="7.34635"
                           yFract="0.81896917"
                           z3="5.88368"
                           zFract="0.25095926"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23881"
                           xFract="0.31989129"
                           y3="5.09949"
                           yFract="0.56848981"
                           z3="5.85758"
                           zFract="0.24966363"/>
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                           id="a28"
                           x3="7.51502"
                           xFract="0.3195722"
                           y3="7.32677"
                           yFract="0.8167864"
                           z3="6.02441"
                           zFract="0.25012727"/>
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                           id="a29"
                           x3="4.78179"
                           xFract="0.14153787"
                           y3="5.77499"
                           yFract="0.64379437"
                           z3="7.90262"
                           zFract="0.34916251"/>
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                           id="a30"
                           x3="6.09085"
                           xFract="0.14296483"
                           y3="8.02801"
                           yFract="0.89496045"
                           z3="8.08565"
                           zFract="0.3502522"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37621"
                           xFract="0.39304373"
                           y3="5.76207"
                           yFract="0.64235405"
                           z3="8.08623"
                           zFract="0.350355"/>
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                           id="a32"
                           x3="8.7035"
                           xFract="0.39603075"
                           y3="8.01873"
                           yFract="0.89392592"
                           z3="8.20268"
                           zFract="0.34824679"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24326"
                           xFract="0.57071124"
                           y3="0.59049"
                           yFract="0.06582767"
                           z3="5.71428"
                           zFract="0.25042478"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5164"
                           xFract="0.56798021"
                           y3="2.85586"
                           yFract="0.31837052"
                           z3="5.85642"
                           zFract="0.24966954"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81533"
                           xFract="0.81899767"
                           y3="0.59664"
                           yFract="0.06651327"
                           z3="5.82539"
                           zFract="0.24823156"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12054"
                           xFract="0.8191773"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.95277"
                           zFract="0.24668216"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43839"
                           xFract="0.64654206"
                           y3="1.30533"
                           yFract="0.14551785"
                           z3="7.96048"
                           zFract="0.35168976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70644"
                           xFract="0.6461522"
                           y3="3.51968"
                           yFract="0.392373"
                           z3="8.05653"
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                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <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="1.10322"
                           xFract="0.07389999"
                           y3="0.58962"
                           yFract="0.06573068"
                           z3="5.35723"
                           zFract="0.24842312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35928"
                           xFract="0.07037421"
                           y3="2.83957"
                           yFract="0.31655452"
                           z3="5.53278"
                           zFract="0.24931819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65153"
                           xFract="0.31869075"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.54486"
                           zFract="0.24987028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93738"
                           xFract="0.31918355"
                           y3="2.8468"
                           yFract="0.31736052"
                           z3="5.68791"
                           zFract="0.24918129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22428"
                           xFract="0.14397747"
                           y3="1.27913"
                           yFract="0.14259708"
                           z3="7.66231"
                           zFract="0.3527203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48467"
                           xFract="0.14104407"
                           y3="3.52595"
                           yFract="0.39307198"
                           z3="7.73359"
                           zFract="0.34869182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80755"
                           xFract="0.39488087"
                           y3="1.25765"
                           yFract="0.14020249"
                           z3="7.72759"
                           zFract="0.34838005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06552"
                           xFract="0.38973663"
                           y3="3.54007"
                           yFract="0.39464607"
                           z3="7.96865"
                           zFract="0.35230415"/>
                     <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="3.63125"
                           xFract="0.06758395"
                           y3="5.10397"
                           yFract="0.56898924"
                           z3="5.69963"
                           zFract="0.24973301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91484"
                           xFract="0.06714693"
                           y3="7.34622"
                           yFract="0.81895468"
                           z3="5.88454"
                           zFract="0.25100282"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23754"
                           xFract="0.31978019"
                           y3="5.09928"
                           yFract="0.5684664"
                           z3="5.85732"
                           zFract="0.24965538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51497"
                           xFract="0.31960901"
                           y3="7.32602"
                           yFract="0.81670279"
                           z3="6.02407"
                           zFract="0.25011264"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78126"
                           xFract="0.14153439"
                           y3="5.77413"
                           yFract="0.6436985"
                           z3="7.90175"
                           zFract="0.34912446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09068"
                           xFract="0.14299616"
                           y3="8.02715"
                           yFract="0.89486457"
                           z3="8.08489"
                           zFract="0.3502183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3764"
                           xFract="0.39310596"
                           y3="5.76128"
                           yFract="0.64226598"
                           z3="8.08636"
                           zFract="0.3503619"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70309"
                           xFract="0.39604221"
                           y3="8.01781"
                           yFract="0.89382335"
                           z3="8.20187"
                           zFract="0.34821131"/>
                     <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="6.24285"
                           xFract="0.57068993"
                           y3="0.59016"
                           yFract="0.06579088"
                           z3="5.71522"
                           zFract="0.25047083"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51579"
                           xFract="0.5679118"
                           y3="2.85603"
                           yFract="0.31838947"
                           z3="5.85577"
                           zFract="0.24964037"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81523"
                           xFract="0.81899411"
                           y3="0.59653"
                           yFract="0.06650101"
                           z3="5.82605"
                           zFract="0.24826315"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12036"
                           xFract="0.81916157"
                           y3="2.86539"
                           yFract="0.31943292"
                           z3="5.95257"
                           zFract="0.2466733"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43754"
                           xFract="0.64648378"
                           y3="1.3049"
                           yFract="0.14546991"
                           z3="7.96019"
                           zFract="0.35167926"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70599"
                           xFract="0.64610148"
                           y3="3.51981"
                           yFract="0.39238749"
                           z3="8.0560"
                           zFract="0.34883739"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03513"
                           xFract="0.89935282"
                           y3="1.27295"
                           yFract="0.14190813"
                           z3="7.92955"
                           zFract="0.34279258"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29707"
                           xFract="0.895352"
                           y3="3.54169"
                           yFract="0.39482667"
                           z3="8.16627"
                           zFract="0.34652344"/>
                     <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="8.8141"
                           xFract="0.56875997"
                           y3="5.10076"
                           yFract="0.56863139"
                           z3="5.99372"
                           zFract="0.24864942"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13127"
                           xFract="0.57103197"
                           y3="7.35268"
                           yFract="0.81967484"
                           z3="6.1759"
                           zFract="0.24967747"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40586"
                           xFract="0.81917574"
                           y3="5.10284"
                           yFract="0.56886326"
                           z3="6.14794"
                           zFract="0.2484388"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69455"
                           xFract="0.81887132"
                           y3="7.35158"
                           yFract="0.81955221"
                           z3="6.36833"
                           zFract="0.25135593"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96108"
                           xFract="0.6420016"
                           y3="5.77841"
                           yFract="0.64417563"
                           z3="8.25261"
                           zFract="0.35071378"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29623"
                           xFract="0.6468668"
                           y3="8.01493"
                           yFract="0.89350229"
                           z3="8.48306"
                           zFract="0.35399158"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57942"
                           xFract="0.89484344"
                           y3="5.78307"
                           yFract="0.64469513"
                           z3="8.33953"
                           zFract="0.34724899"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85403"
                           xFract="0.89468176"
                           y3="8.00473"
                           yFract="0.8923652"
                           z3="8.60846"
                           zFract="0.35254061"/>
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                           id="a65"
                           x3="3.90979"
                           xFract="0.3707162"
                           y3="0.13005"
                           yFract="0.01449794"
                           z3="9.6019"
                           zFract="0.44122671"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18746"
                           xFract="0.11886068"
                           y3="6.88952"
                           yFract="0.76804188"
                           z3="9.92029"
                           zFract="0.44126287"/>
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                           id="a67"
                           x3="7.66074"
                           xFract="0.74105217"
                           y3="-0.00955"
                           yFract="-0.00106463"
                           z3="9.88831"
                           zFract="0.44414056"/>
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                           id="a68"
                           x3="7.27999"
                           xFract="0.47117196"
                           y3="4.18765"
                           yFract="0.46683812"
                           z3="9.97213"
                           zFract="0.44218151"/>
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                           x3="11.28006"
                           xFract="0.74614879"
                           y3="6.19892"
                           yFract="0.69105397"
                           z3="10.21368"
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                           xFract="0.03545417"
                           y3="2.93947"
                           yFract="0.32769134"
                           z3="9.54309"
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                           xFract="0.46921313"
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                           xFract="0.7424514"
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                           xFract="0.21414168"
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                           xFract="0.46400401"
                           y3="6.54413"
                           yFract="0.72953789"
                           z3="8.94901"
                           zFract="0.386314"/>
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                           xFract="0.05034249"
                           y3="0.53918"
                           yFract="0.06010764"
                           z3="8.3090"
                           zFract="0.38846892"/>
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                  <formula concise="H6Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06574406"
                           z3="5.35797"
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                           y3="2.8396"
                           yFract="0.31655786"
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                           y3="0.6171"
                           yFract="0.06879415"
                           z3="5.54491"
                           zFract="0.24987564"/>
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                           y3="2.84639"
                           yFract="0.31731481"
                           z3="5.68828"
                           zFract="0.24920233"/>
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                           y3="1.2795"
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                           z3="7.6628"
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                           yFract="0.39306195"
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                           xFract="0.39473881"
                           y3="1.25704"
                           yFract="0.14013449"
                           z3="7.72833"
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                           yFract="0.39462824"
                           z3="7.96877"
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                           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"
                           z3="1.90692"
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                           yFract="0.89478988"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <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="1.10242"
                           xFract="0.07381266"
                           y3="0.5898"
                           yFract="0.06575075"
                           z3="5.3583"
                           zFract="0.24847557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35784"
                           xFract="0.07023224"
                           y3="2.83962"
                           yFract="0.31656009"
                           z3="5.53217"
                           zFract="0.2492935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31858853"
                           y3="0.61699"
                           yFract="0.06878188"
                           z3="5.54493"
                           zFract="0.24987787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93593"
                           xFract="0.3190756"
                           y3="2.84622"
                           yFract="0.31729586"
                           z3="5.68844"
                           zFract="0.24921143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22164"
                           xFract="0.14369285"
                           y3="1.27966"
                           yFract="0.14265616"
                           z3="7.66302"
                           zFract="0.35276051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48496"
                           xFract="0.14107932"
                           y3="3.52582"
                           yFract="0.39305749"
                           z3="7.73304"
                           zFract="0.34866527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80494"
                           xFract="0.39467689"
                           y3="1.25678"
                           yFract="0.1401055"
                           z3="7.72866"
                           zFract="0.34843948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06646"
                           xFract="0.38984026"
                           y3="3.53984"
                           yFract="0.39462043"
                           z3="7.96882"
                           zFract="0.35230983"/>
                     <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="3.63023"
                           xFract="0.06749812"
                           y3="5.10374"
                           yFract="0.5689636"
                           z3="5.6980"
                           zFract="0.24965949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9130"
                           xFract="0.06695075"
                           y3="7.34655"
                           yFract="0.81899147"
                           z3="5.88464"
                           zFract="0.2510123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23516"
                           xFract="0.31959067"
                           y3="5.09855"
                           yFract="0.56838502"
                           z3="5.8573"
                           zFract="0.24966253"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51441"
                           xFract="0.31960541"
                           y3="7.32511"
                           yFract="0.81660134"
                           z3="6.02368"
                           zFract="0.25009738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78078"
                           xFract="0.14145523"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="7.90116"
                           zFract="0.34909704"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08973"
                           xFract="0.14295764"
                           y3="8.02619"
                           yFract="0.89475755"
                           z3="8.08421"
                           zFract="0.35019058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37452"
                           xFract="0.39308916"
                           y3="5.75831"
                           yFract="0.64193489"
                           z3="8.08561"
                           zFract="0.35033692"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70152"
                           xFract="0.39588545"
                           y3="8.0179"
                           yFract="0.89383339"
                           z3="8.19939"
                           zFract="0.34809876"/>
                     <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="6.24207"
                           xFract="0.57066063"
                           y3="0.58933"
                           yFract="0.06569835"
                           z3="5.71623"
                           zFract="0.25052209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51451"
                           xFract="0.56776475"
                           y3="2.85645"
                           yFract="0.3184363"
                           z3="5.85535"
                           zFract="0.24962356"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81396"
                           xFract="0.8188719"
                           y3="0.59652"
                           yFract="0.06649989"
                           z3="5.82642"
                           zFract="0.24828428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1205"
                           xFract="0.81920009"
                           y3="2.86494"
                           yFract="0.31938276"
                           z3="5.95259"
                           zFract="0.24667459"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43548"
                           xFract="0.64635517"
                           y3="1.30363"
                           yFract="0.14532833"
                           z3="7.95985"
                           zFract="0.35167129"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70356"
                           xFract="0.64587381"
                           y3="3.51968"
                           yFract="0.392373"
                           z3="8.05399"
                           zFract="0.34874985"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03398"
                           xFract="0.89931384"
                           y3="1.27165"
                           yFract="0.14176321"
                           z3="7.93172"
                           zFract="0.34290038"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2949"
                           xFract="0.89512558"
                           y3="3.54199"
                           yFract="0.39486012"
                           z3="8.16612"
                           zFract="0.34652213"/>
                     <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="8.81283"
                           xFract="0.56868552"
                           y3="5.09989"
                           yFract="0.5685344"
                           z3="5.99444"
                           zFract="0.24868849"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13022"
                           xFract="0.57091992"
                           y3="7.35287"
                           yFract="0.81969602"
                           z3="6.17557"
                           zFract="0.24966462"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40358"
                           xFract="0.81894535"
                           y3="5.10302"
                           yFract="0.56888333"
                           z3="6.14806"
                           zFract="0.24845074"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69446"
                           xFract="0.8188404"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="6.3689"
                           zFract="0.25138239"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95906"
                           xFract="0.64184632"
                           y3="5.77769"
                           yFract="0.64409536"
                           z3="8.25353"
                           zFract="0.35076419"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29449"
                           xFract="0.64679745"
                           y3="8.01315"
                           yFract="0.89330386"
                           z3="8.4816"
                           zFract="0.35393074"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57904"
                           xFract="0.89486557"
                           y3="5.78201"
                           yFract="0.64457696"
                           z3="8.33958"
                           zFract="0.34725422"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85218"
                           xFract="0.89452237"
                           y3="8.00438"
                           yFract="0.89232618"
                           z3="8.61194"
                           zFract="0.35271062"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.90355"
                           xFract="0.37003583"
                           y3="0.13144"
                           yFract="0.0146529"
                           z3="9.59988"
                           zFract="0.44114715"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18491"
                           xFract="0.11859586"
                           y3="6.88985"
                           yFract="0.76807867"
                           z3="9.91957"
                           zFract="0.44123573"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.65843"
                           xFract="0.74061008"
                           y3="-0.00561"
                           yFract="-0.0006254"
                           z3="9.89128"
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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"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <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="1.10217"
                           xFract="0.07378572"
                           y3="0.58985"
                           yFract="0.06575632"
                           z3="5.35863"
                           zFract="0.24849177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3574"
                           xFract="0.07018915"
                           y3="2.83963"
                           yFract="0.31656121"
                           z3="5.53198"
                           zFract="0.24928579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64986"
                           xFract="0.31855653"
                           y3="0.61687"
                           yFract="0.06876851"
                           z3="5.54495"
                           zFract="0.24988017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93548"
                           xFract="0.3190421"
                           y3="2.84604"
                           yFract="0.31727579"
                           z3="5.68861"
                           zFract="0.24922104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22081"
                           xFract="0.14360318"
                           y3="1.27983"
                           yFract="0.14267511"
                           z3="7.66324"
                           zFract="0.352773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48505"
                           xFract="0.14109024"
                           y3="3.52578"
                           yFract="0.39305303"
                           z3="7.73287"
                           zFract="0.34865706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80412"
                           xFract="0.39461261"
                           y3="1.25651"
                           yFract="0.1400754"
                           z3="7.72899"
                           zFract="0.34845786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06675"
                           xFract="0.38987274"
                           y3="3.53976"
                           yFract="0.39461152"
                           z3="7.96888"
                           zFract="0.35231196"/>
                     <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="3.62991"
                           xFract="0.06747107"
                           y3="5.10367"
                           yFract="0.56895579"
                           z3="5.6975"
                           zFract="0.24963695"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91242"
                           xFract="0.06688857"
                           y3="7.34666"
                           yFract="0.81900373"
                           z3="5.88467"
                           zFract="0.2510152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23442"
                           xFract="0.31953135"
                           y3="5.09833"
                           yFract="0.56836049"
                           z3="5.85729"
                           zFract="0.24966456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.31960412"
                           y3="7.32482"
                           yFract="0.81656901"
                           z3="6.02356"
                           zFract="0.25009273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78063"
                           xFract="0.14143018"
                           y3="5.77491"
                           yFract="0.64378545"
                           z3="7.90098"
                           zFract="0.34908867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08944"
                           xFract="0.14294626"
                           y3="8.02589"
                           yFract="0.89472411"
                           z3="8.08399"
                           zFract="0.35018154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37393"
                           xFract="0.39308322"
                           y3="5.75739"
                           yFract="0.64183233"
                           z3="8.08538"
                           zFract="0.35032932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70102"
                           xFract="0.395836"
                           y3="8.01792"
                           yFract="0.89383562"
                           z3="8.19861"
                           zFract="0.3480634"/>
                     <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="6.24182"
                           xFract="0.5706509"
                           y3="0.58907"
                           yFract="0.06566937"
                           z3="5.71654"
                           zFract="0.25053786"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51412"
                           xFract="0.56771983"
                           y3="2.85658"
                           yFract="0.31845079"
                           z3="5.85522"
                           zFract="0.24961834"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81357"
                           xFract="0.8188342"
                           y3="0.59652"
                           yFract="0.06649989"
                           z3="5.82654"
                           zFract="0.24829106"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12055"
                           xFract="0.8192127"
                           y3="2.8648"
                           yFract="0.31936715"
                           z3="5.9526"
                           zFract="0.24667515"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43483"
                           xFract="0.646314"
                           y3="1.30324"
                           yFract="0.14528485"
                           z3="7.95974"
                           zFract="0.35166864"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70281"
                           xFract="0.64580353"
                           y3="3.51964"
                           yFract="0.39236854"
                           z3="8.05337"
                           zFract="0.34872285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03362"
                           xFract="0.89930126"
                           y3="1.27125"
                           yFract="0.14171862"
                           z3="7.9324"
                           zFract="0.34293415"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29423"
                           xFract="0.89505526"
                           y3="3.54209"
                           yFract="0.39487126"
                           z3="8.16607"
                           zFract="0.34652154"/>
                     <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"
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                           zFract="0.15000389"/>
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                           z3="5.53255"
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                           z3="5.5441"
                           zFract="0.24984173"/>
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                           xFract="0.31895574"
                           y3="2.84622"
                           yFract="0.31729586"
                           z3="5.68817"
                           zFract="0.24920228"/>
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                           yFract="0.39303854"
                           z3="7.73156"
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                           z3="7.72911"
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                           z3="1.74864"
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                           z3="3.96452"
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                           yFract="0.81657235"
                           z3="6.02345"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.95">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.10028"
                           xFract="0.0735686"
                           y3="0.59047"
                           yFract="0.06582544"
                           z3="5.35897"
                           zFract="0.24851222"/>
                     <atom elementType="Cu"
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                           x3="2.35706"
                           xFract="0.07017961"
                           y3="2.83921"
                           yFract="0.31651439"
                           z3="5.5328"
                           zFract="0.24932614"/>
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                           x3="3.64929"
                           xFract="0.31852642"
                           y3="0.61642"
                           yFract="0.06871834"
                           z3="5.54371"
                           zFract="0.2498241"/>
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                           id="a12"
                           x3="4.93433"
                           xFract="0.31891649"
                           y3="2.8463"
                           yFract="0.31730478"
                           z3="5.68796"
                           zFract="0.24919328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22036"
                           xFract="0.14358411"
                           y3="1.27939"
                           yFract="0.14262606"
                           z3="7.66309"
                           zFract="0.35276796"/>
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                           x3="3.48469"
                           xFract="0.14106544"
                           y3="3.5256"
                           yFract="0.39303296"
                           z3="7.73095"
                           zFract="0.34856787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80426"
                           xFract="0.39458672"
                           y3="1.25722"
                           yFract="0.14015456"
                           z3="7.72917"
                           zFract="0.34846475"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06631"
                           xFract="0.38991961"
                           y3="3.53815"
                           yFract="0.39443203"
                           z3="7.96905"
                           zFract="0.35232393"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           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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                           y3="5.10319"
                           yFract="0.56890228"
                           z3="5.6970"
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                           xFract="0.06684452"
                           y3="7.34761"
                           yFract="0.81910963"
                           z3="5.88324"
                           zFract="0.25094593"/>
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                           x3="6.2342"
                           xFract="0.31952341"
                           y3="5.09809"
                           yFract="0.56833373"
                           z3="5.85725"
                           zFract="0.24966371"/>
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                           xFract="0.31940221"
                           y3="7.32487"
                           yFract="0.81657458"
                           z3="6.02341"
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                           xFract="0.14130974"
                           y3="5.77593"
                           yFract="0.64389916"
                           z3="7.90173"
                           zFract="0.34912423"/>
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                           xFract="0.14291475"
                           y3="8.0255"
                           yFract="0.89468063"
                           z3="8.08416"
                           zFract="0.3501918"/>
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                           y3="5.75871"
                           yFract="0.64197948"
                           z3="8.08458"
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                           xFract="0.39563725"
                           y3="8.01807"
                           yFract="0.89385234"
                           z3="8.19765"
                           zFract="0.34802357"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
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                           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"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <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="1.0991"
                           xFract="0.07343287"
                           y3="0.59086"
                           yFract="0.06586892"
                           z3="5.35919"
                           zFract="0.24852535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35684"
                           xFract="0.07017278"
                           y3="2.83895"
                           yFract="0.3164854"
                           z3="5.53332"
                           zFract="0.24935172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64893"
                           xFract="0.31850717"
                           y3="0.61614"
                           yFract="0.06868713"
                           z3="5.54293"
                           zFract="0.24978883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93361"
                           xFract="0.31883801"
                           y3="2.84646"
                           yFract="0.31732261"
                           z3="5.68756"
                           zFract="0.24917623"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22008"
                           xFract="0.14357259"
                           y3="1.27911"
                           yFract="0.14259485"
                           z3="7.66301"
                           zFract="0.35276546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48447"
                           xFract="0.14105028"
                           y3="3.52549"
                           yFract="0.3930207"
                           z3="7.72975"
                           zFract="0.34851211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80435"
                           xFract="0.39457043"
                           y3="1.25767"
                           yFract="0.14020472"
                           z3="7.72928"
                           zFract="0.34846893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06603"
                           xFract="0.38994863"
                           y3="3.53714"
                           yFract="0.39431944"
                           z3="7.96916"
                           zFract="0.35233161"/>
                     <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="3.62912"
                           xFract="0.06743802"
                           y3="5.10289"
                           yFract="0.56886884"
                           z3="5.69668"
                           zFract="0.24960187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91257"
                           xFract="0.06681755"
                           y3="7.3482"
                           yFract="0.81917541"
                           z3="5.88234"
                           zFract="0.25090234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23407"
                           xFract="0.31951973"
                           y3="5.09793"
                           yFract="0.5683159"
                           z3="5.85723"
                           zFract="0.24966341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51088"
                           xFract="0.31927585"
                           y3="7.3249"
                           yFract="0.81657793"
                           z3="6.02331"
                           zFract="0.25009047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77956"
                           xFract="0.14123401"
                           y3="5.77658"
                           yFract="0.64397162"
                           z3="7.9022"
                           zFract="0.34914649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08854"
                           xFract="0.1428948"
                           y3="8.02525"
                           yFract="0.89465276"
                           z3="8.08427"
                           zFract="0.35019841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37194"
                           xFract="0.39277146"
                           y3="5.75954"
                           yFract="0.64207201"
                           z3="8.08408"
                           zFract="0.35027017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69781"
                           xFract="0.39551183"
                           y3="8.01817"
                           yFract="0.89386349"
                           z3="8.19704"
                           zFract="0.34799822"/>
                     <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="6.2400"
                           xFract="0.57045998"
                           y3="0.58934"
                           yFract="0.06569947"
                           z3="5.71492"
                           zFract="0.25046628"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51282"
                           xFract="0.56767024"
                           y3="2.85521"
                           yFract="0.31829806"
                           z3="5.85553"
                           zFract="0.24963899"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81171"
                           xFract="0.8186011"
                           y3="0.59748"
                           yFract="0.06660691"
                           z3="5.82636"
                           zFract="0.24828634"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11952"
                           xFract="0.81922753"
                           y3="2.86274"
                           yFract="0.3191375"
                           z3="5.95362"
                           zFract="0.24672966"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4319"
                           xFract="0.64609741"
                           y3="1.30204"
                           yFract="0.14515108"
                           z3="7.96076"
                           zFract="0.35172719"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70141"
                           xFract="0.64580592"
                           y3="3.51716"
                           yFract="0.39209207"
                           z3="8.05198"
                           zFract="0.34866549"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0301"
                           xFract="0.89893656"
                           y3="1.27169"
                           yFract="0.14176767"
                           z3="7.93492"
                           zFract="0.34306239"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29275"
                           xFract="0.89486888"
                           y3="3.54287"
                           yFract="0.39495822"
                           z3="8.16592"
                           zFract="0.34651743"/>
                     <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="8.81223"
                           xFract="0.56865917"
                           y3="5.09932"
                           yFract="0.56847085"
                           z3="5.99409"
                           zFract="0.24867467"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12783"
                           xFract="0.57068945"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.17485"
                           zFract="0.24963759"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40049"
                           xFract="0.81865498"
                           y3="5.10287"
                           yFract="0.56886661"
                           z3="6.14844"
                           zFract="0.24847782"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69378"
                           xFract="0.81877967"
                           y3="7.35189"
                           yFract="0.81958677"
                           z3="6.37203"
                           zFract="0.25153208"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95679"
                           xFract="0.6417274"
                           y3="5.77588"
                           yFract="0.64389359"
                           z3="8.25559"
                           zFract="0.35087089"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29161"
                           xFract="0.64654238"
                           y3="8.01273"
                           yFract="0.89325704"
                           z3="8.47787"
                           zFract="0.35376388"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57522"
                           xFract="0.89451685"
                           y3="5.78164"
                           yFract="0.64453571"
                           z3="8.34047"
                           zFract="0.34730782"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85199"
                           xFract="0.89452122"
                           y3="8.00407"
                           yFract="0.89229162"
                           z3="8.61685"
                           zFract="0.35294319"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.89822"
                           xFract="0.36946674"
                           y3="0.13241"
                           yFract="0.01476103"
                           z3="9.60004"
                           zFract="0.44116845"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18246"
                           xFract="0.11815856"
                           y3="6.89346"
                           yFract="0.76848111"
                           z3="9.9184"
                           zFract="0.44118161"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="7.65545"
                           xFract="0.73996496"
                           y3="0.00082"
                           yFract="0.00009141"
                           z3="9.8957"
                           zFract="0.44448694"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27688"
                           xFract="0.47079581"
                           y3="4.18901"
                           yFract="0.46698973"
                           z3="9.9711"
                           zFract="0.44213965"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.27886"
                           xFract="0.74546971"
                           y3="6.20906"
                           yFract="0.69218438"
                           z3="10.20836"
                           zFract="0.43840489"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="2.05707"
                           xFract="0.03481013"
                           y3="2.95394"
                           yFract="0.32930446"
                           z3="9.54222"
                           zFract="0.43904266"/>
                     <atom elementType="H"
                           id="a71"
                           x3="5.99598"
                           xFract="0.46873185"
                           y3="1.99648"
                           yFract="0.22256707"
                           z3="8.60499"
                           zFract="0.38508594"/>
                     <atom elementType="H"
                           id="a72"
                           x3="8.83941"
                           xFract="0.74129613"
                           y3="2.0378"
                           yFract="0.22717341"
                           z3="8.76435"
                           zFract="0.38432594"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.95409"
                           xFract="0.7293294"
                           y3="4.19365"
                           yFract="0.467507"
                           z3="8.89537"
                           zFract="0.38368655"/>
                     <atom elementType="H"
                           id="a74"
                           x3="4.65855"
                           xFract="0.21427934"
                           y3="4.25054"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.72921"
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                     <bond atomRefs2="a35 a37" 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="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a72" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a73" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a72" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a73" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a75" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="H6Cl6Cu64">
                     <atomArray count="6 6 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <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="1.09873"
                           xFract="0.07338767"
                           y3="0.59103"
                           yFract="0.06588787"
                           z3="5.35918"
                           zFract="0.24852566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35648"
                           xFract="0.07015631"
                           y3="2.83862"
                           yFract="0.31644861"
                           z3="5.53326"
                           zFract="0.24935048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64865"
                           xFract="0.31848732"
                           y3="0.61601"
                           yFract="0.06867263"
                           z3="5.54267"
                           zFract="0.24977759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93369"
                           xFract="0.31884019"
                           y3="2.84656"
                           yFract="0.31733376"
                           z3="5.68693"
                           zFract="0.24914613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22046"
                           xFract="0.14360988"
                           y3="1.2791"
                           yFract="0.14259373"
                           z3="7.66271"
                           zFract="0.35275024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4844"
                           xFract="0.14100186"
                           y3="3.52624"
                           yFract="0.39310431"
                           z3="7.72929"
                           zFract="0.34848937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80322"
                           xFract="0.39451007"
                           y3="1.25679"
                           yFract="0.14010662"
                           z3="7.72821"
                           zFract="0.34842321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0652"
                           xFract="0.38979843"
                           y3="3.5384"
                           yFract="0.3944599"
                           z3="7.9688"
                           zFract="0.35231493"/>
                     <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="3.62886"
                           xFract="0.0673668"
                           y3="5.10372"
                           yFract="0.56896137"
                           z3="5.69729"
                           zFract="0.24963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91226"
                           xFract="0.06678814"
                           y3="7.34819"
                           yFract="0.81917429"
                           z3="5.88224"
                           zFract="0.25089853"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23425"
                           xFract="0.31954602"
                           y3="5.09777"
                           yFract="0.56829806"
                           z3="5.85746"
                           zFract="0.249674"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51028"
                           xFract="0.31919009"
                           y3="7.3254"
                           yFract="0.81663367"
                           z3="6.0230"
                           zFract="0.25007675"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77889"
                           xFract="0.14120423"
                           y3="5.77595"
                           yFract="0.64390139"
                           z3="7.90159"
                           zFract="0.34912071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0883"
                           xFract="0.1428083"
                           y3="8.02639"
                           yFract="0.89477985"
                           z3="8.08381"
                           zFract="0.35017551"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37216"
                           xFract="0.39276719"
                           y3="5.7600"
                           yFract="0.64212329"
                           z3="8.08391"
                           zFract="0.35026075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69765"
                           xFract="0.39545805"
                           y3="8.01886"
                           yFract="0.89394041"
                           z3="8.1977"
                           zFract="0.34802864"/>
                     <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="6.23945"
                           xFract="0.57039626"
                           y3="0.58953"
                           yFract="0.06572065"
                           z3="5.71419"
                           zFract="0.25043313"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51253"
                           xFract="0.56767053"
                           y3="2.8547"
                           yFract="0.31824121"
                           z3="5.85536"
                           zFract="0.24963267"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81114"
                           xFract="0.81855933"
                           y3="0.59724"
                           yFract="0.06658016"
                           z3="5.8267"
                           zFract="0.24830441"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11903"
                           xFract="0.81918572"
                           y3="2.86264"
                           yFract="0.31912636"
                           z3="5.9535"
                           zFract="0.24672558"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43096"
                           xFract="0.64605541"
                           y3="1.30116"
                           yFract="0.14505298"
                           z3="7.96083"
                           zFract="0.35173467"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70093"
                           xFract="0.6456951"
                           y3="3.51832"
                           yFract="0.39222139"
                           z3="8.05139"
                           zFract="0.34863712"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03069"
                           xFract="0.89901747"
                           y3="1.27126"
                           yFract="0.14171973"
                           z3="7.9353"
                           zFract="0.34307932"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2929"
                           xFract="0.89491392"
                           y3="3.54232"
                           yFract="0.3948969"
                           z3="8.16583"
                           zFract="0.34651368"/>
                     <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="8.8121"
                           xFract="0.5686455"
                           y3="5.09934"
                           yFract="0.56847308"
                           z3="5.99396"
                           zFract="0.24866888"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12733"
                           xFract="0.57065389"
                           y3="7.35263"
                           yFract="0.81966926"
                           z3="6.17477"
                           zFract="0.24963564"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40055"
                           xFract="0.81866911"
                           y3="5.10272"
                           yFract="0.56884989"
                           z3="6.14833"
                           zFract="0.24847271"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69374"
                           xFract="0.81877469"
                           y3="7.35191"
                           yFract="0.819589"
                           z3="6.37224"
                           zFract="0.25154207"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95521"
                           xFract="0.64159022"
                           y3="5.7756"
                           yFract="0.64386237"
                           z3="8.2556"
                           zFract="0.35087639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2911"
                           xFract="0.64642867"
                           y3="8.01389"
                           yFract="0.89338635"
                           z3="8.47658"
                           zFract="0.35370259"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57561"
                           xFract="0.89455455"
                           y3="5.78164"
                           yFract="0.64453571"
                           z3="8.33949"
                           zFract="0.34726049"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8516"
                           xFract="0.8944713"
                           y3="8.00429"
                           yFract="0.89231615"
                           z3="8.61754"
                           zFract="0.35297648"/>
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                           x3="3.89863"
                           xFract="0.36950193"
                           y3="0.13249"
                           yFract="0.01476995"
                           z3="9.60003"
                           zFract="0.44116667"/>
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                           xFract="0.11807523"
                           y3="6.89416"
                           yFract="0.76855915"
                           z3="9.91949"
                           zFract="0.44123316"/>
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                           yFract="0.00022296"
                           z3="9.89713"
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                           yFract="0.4669117"
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                           y3="6.20959"
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-117.18419797</array>
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                            dictRef="v:noEntropyEnergy"
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                            units="nonsi:electronvolt">-117.15312484</array>
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                            dictRef="cc:e0"
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                            units="nonsi:electronvolt">-117.17384026</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-1.4520</array>
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                            dictRef="cc:deltaEnergy"
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                            units="nonsi:electronvolt">0.2286304E-03</array>
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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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            </molecule>
         </module>
      </module>
   </module>
</module>
