<?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">2025-09-14T11:05:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05289418"
                        xFract="0.06749761"
                        y3="0.61731003"
                        yFract="0.06881756"
                        z3="5.3957895"
                        zFract="0.25034015"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35083238"
                        xFract="0.06856755"
                        y3="2.85739927"
                        yFract="0.31854212"
                        z3="5.50228718"
                        zFract="0.24787506"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64791412"
                        xFract="0.31825992"
                        y3="0.61882412"
                        yFract="0.06898635"
                        z3="5.52485297"
                        zFract="0.24893495"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93059739"
                        xFract="0.31826996"
                        y3="2.85144527"
                        yFract="0.31787837"
                        z3="5.68126496"
                        zFract="0.24887979"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23487333"
                        xFract="0.14547508"
                        y3="1.27060131"
                        yFract="0.1416463"
                        z3="7.54804687"
                        zFract="0.34731652"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53698711"
                        xFract="0.14565199"
                        y3="3.53404071"
                        yFract="0.39397393"
                        z3="7.70625308"
                        zFract="0.34723842"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82305304"
                        xFract="0.39507404"
                        y3="1.28115793"
                        yFract="0.14282315"
                        z3="7.74660521"
                        zFract="0.34919261"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08182611"
                        xFract="0.39124105"
                        y3="3.54136293"
                        yFract="0.39479021"
                        z3="7.8882825"
                        zFract="0.34846564"/>
                  <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="3.62985483"
                        xFract="0.06754885"
                        y3="5.10217339"
                        yFract="0.56878895"
                        z3="5.71270565"
                        zFract="0.25035655"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92734142"
                        xFract="0.06856723"
                        y3="7.34240499"
                        yFract="0.81852938"
                        z3="5.81864818"
                        zFract="0.24786635"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22451157"
                        xFract="0.31825798"
                        y3="5.10401292"
                        yFract="0.56899402"
                        z3="5.84131897"
                        zFract="0.24893063"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50745942"
                        xFract="0.31830289"
                        y3="7.33646669"
                        yFract="0.81786738"
                        z3="5.9977268"
                        zFract="0.24887479"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81165497"
                        xFract="0.14549335"
                        y3="5.75574678"
                        yFract="0.64164914"
                        z3="7.86472176"
                        zFract="0.34732159"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.11399491"
                        xFract="0.14569235"
                        y3="8.01918206"
                        yFract="0.89397631"
                        z3="8.02195715"
                        zFract="0.34719707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40008643"
                        xFract="0.39510748"
                        y3="5.76646846"
                        yFract="0.64284439"
                        z3="8.06350984"
                        zFract="0.34920751"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65922156"
                        xFract="0.39133154"
                        y3="8.02627635"
                        yFract="0.89476718"
                        z3="8.20576214"
                        zFract="0.34850727"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.25664254"
                        xFract="0.57144045"
                        y3="0.60065382"
                        yFract="0.06696073"
                        z3="5.69596454"
                        zFract="0.24950562"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.53615814"
                        xFract="0.57021011"
                        y3="2.85009758"
                        yFract="0.31772813"
                        z3="5.81855217"
                        zFract="0.2478367"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8059391"
                        xFract="0.81709011"
                        y3="0.61464416"
                        yFract="0.06852037"
                        z3="5.87176716"
                        zFract="0.25041525"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09877132"
                        xFract="0.81706072"
                        y3="2.86564193"
                        yFract="0.31946101"
                        z3="6.03114664"
                        zFract="0.25044003"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37914292"
                        xFract="0.64230157"
                        y3="1.27855943"
                        yFract="0.14253347"
                        z3="7.96057585"
                        zFract="0.35190995"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.6794396"
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                        y3="3.54295309"
                        yFract="0.39496748"
                        z3="8.12136407"
                        zFract="0.35195724"/>
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                        id="a47"
                        x3="9.99985879"
                        xFract="0.89557175"
                        y3="1.2796416"
                        yFract="0.14265411"
                        z3="8.0195913"
                        zFract="0.34712859"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27007261"
                        xFract="0.89327144"
                        y3="3.53216144"
                        yFract="0.39376443"
                        z3="8.17267521"
                        zFract="0.34691926"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.83332539"
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                        y3="5.08563182"
                        yFract="0.5669449"
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                        id="a58"
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                        zFract="0.24784273"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.38250177"
                        xFract="0.81707227"
                        y3="5.10005875"
                        yFract="0.56855321"
                        z3="6.18835101"
                        zFract="0.25041621"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67494472"
                        xFract="0.81703074"
                        y3="7.35059751"
                        yFract="0.81944268"
                        z3="6.34755149"
                        zFract="0.25043444"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.9556687"
                        xFract="0.64228642"
                        y3="5.76386135"
                        yFract="0.64255375"
                        z3="8.27767902"
                        zFract="0.35193569"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25575999"
                        xFract="0.6422219"
                        y3="8.02812781"
                        yFract="0.89497358"
                        z3="8.43837529"
                        zFract="0.35197945"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57642647"
                        xFract="0.89556467"
                        y3="5.76487113"
                        yFract="0.64266632"
                        z3="8.33638863"
                        zFract="0.34713991"/>
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                        y3="8.01743259"
                        yFract="0.89378128"
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a71" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H4Cl4Cu64">
                  <atomArray count="4 4 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.755999999997</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">0.0200</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">736.0000</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 4 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a71" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.3">
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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"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
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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"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
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                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
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                           z3="5.50229"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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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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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
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                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.81709043"
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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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                           xFract="0.16843459"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <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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                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
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                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
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                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           xFract="0.31826995"
                           y3="2.85145"
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                           z3="5.68126"
                           zFract="0.24887954"/>
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                           zFract="0.34731668"/>
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                           yFract="0.39397385"
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                           zFract="0.34723827"/>
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                           y3="1.28116"
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                           z3="7.88828"
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                           zFract="0.05000415"/>
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           id="a30"
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                           xFract="0.14569199"
                           y3="8.01918"
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                           z3="8.02196"
                           zFract="0.34719722"/>
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                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
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                           y3="1.51089"
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                           zFract="0.05000415"/>
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                           y3="1.51089"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
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                           z3="3.96452"
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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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                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
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                           xFract="0.57021016"
                           y3="2.8501"
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                           z3="5.81855"
                           zFract="0.24783659"/>
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                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
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                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
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                           xFract="0.64230126"
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                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
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                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
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                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
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                           yFract="0.39376427"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 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"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.7">
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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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.44938"
                           zFract="0.43475335"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06202371"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.78589"
                           zFract="0.43569152"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
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                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
                           y3="2.06148"
                           yFract="0.22981325"
                           z3="8.72958"
                           zFract="0.39098033"/>
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                           id="a70"
                           x3="7.24001"
                           xFract="0.46090624"
                           y3="4.30292"
                           yFract="0.47968839"
                           z3="8.8869"
                           zFract="0.39093621"/>
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                           id="a71"
                           x3="8.5268"
                           xFract="0.46067305"
                           y3="6.54707"
                           yFract="0.72986564"
                           z3="9.04721"
                           zFract="0.39103373"/>
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                           id="a72"
                           x3="9.8160"
                           xFract="0.46077666"
                           y3="8.78935"
                           yFract="0.97983443"
                           z3="9.20444"
                           zFract="0.39098221"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.9">
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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"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
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                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
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                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
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                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
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                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
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                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
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                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.10217"
                           yFract="0.56878857"
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                           zFract="0.25035677"/>
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                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
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                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
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                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
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                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
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                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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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 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.74021"
                           xFract="0.06009042"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.78589"
                           zFract="0.43574923"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
                           y3="2.06148"
                           yFract="0.22981325"
                           z3="8.72958"
                           zFract="0.39098033"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.24001"
                           xFract="0.46090624"
                           y3="4.30292"
                           yFract="0.47968839"
                           z3="8.8869"
                           zFract="0.39093621"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.5268"
                           xFract="0.46067305"
                           y3="6.54707"
                           yFract="0.72986564"
                           z3="9.04721"
                           zFract="0.39103373"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.8160"
                           xFract="0.46077666"
                           y3="8.78935"
                           yFract="0.97983443"
                           z3="9.20444"
                           zFract="0.39098221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                  <formula concise="H4Cl4Cu64">
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                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.11">
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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"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61731"
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                           z3="5.39579"
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                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
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                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
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                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
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                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
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                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
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                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
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                           xFract="0.16843382"
                           y3="5.99601"
                           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"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56878857"
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                           yFract="0.81852882"
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                           yFract="0.56899369"
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                           y3="7.33647"
                           yFract="0.81786775"
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                           yFract="0.6416495"
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                           z3="8.02196"
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06313433"
                           y3="7.14931"
                           yFract="0.7970032"
                           z3="9.78589"
                           zFract="0.43572493"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
                           y3="2.06148"
                           yFract="0.22981325"
                           z3="8.72958"
                           zFract="0.39098033"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.24001"
                           xFract="0.46090624"
                           y3="4.30292"
                           yFract="0.47968839"
                           z3="8.8869"
                           zFract="0.39093621"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.5268"
                           xFract="0.46067305"
                           y3="6.54707"
                           yFract="0.72986564"
                           z3="9.04721"
                           zFract="0.39103373"/>
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                  <formula concise="H4Cl4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.06898589"
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                           yFract="0.3178789"
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                           yFract="0.39397385"
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                           z3="1.74864"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06202371"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.76589"
                           zFract="0.43474853"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
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                  <formula concise="H4Cl4Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.3178789"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
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                  <formula concise="H4Cl4Cu64">
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                     <scalar units="unit:dalton">4208.755999999997</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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                           yFract="0.49343384"
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                           z3="5.50229"
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                           y3="0.61882"
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                           z3="5.52485"
                           zFract="0.24893483"/>
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                           yFract="0.3178789"
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                           yFract="0.39397385"
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                           y3="3.54136"
                           yFract="0.39478988"
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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="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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"
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                           y3="8.91134"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
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                           z3="8.01959"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.28">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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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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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
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                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000399"/>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
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                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
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                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           zFract="0.34731668"/>
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                           z3="7.70625"
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                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
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                           z3="7.88828"
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                           zFract="0.05000415"/>
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
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                           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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
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                           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="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           xFract="0.14549269"
                           y3="5.75575"
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                           z3="7.86472"
                           zFract="0.34732152"/>
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                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           xFract="0.39510774"
                           y3="5.76647"
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                           z3="8.06351"
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                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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                           y3="1.51089"
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                           y3="3.75345"
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                           z3="1.74864"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           z3="1.90692"
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
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                           xFract="0.57021016"
                           y3="2.8501"
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                           z3="5.81855"
                           zFract="0.24783659"/>
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                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
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                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
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                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
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                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
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                           y3="1.27964"
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                           z3="8.01959"
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                           xFract="0.89327127"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <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="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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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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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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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                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06202371"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.78589"
                           zFract="0.43569152"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
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                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
                           y3="2.06148"
                           yFract="0.22981325"
                           z3="8.74958"
                           zFract="0.39192332"/>
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                           id="a70"
                           x3="7.24001"
                           xFract="0.46090624"
                           y3="4.30292"
                           yFract="0.47968839"
                           z3="8.8869"
                           zFract="0.39093621"/>
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                           id="a71"
                           x3="8.5268"
                           xFract="0.46067305"
                           y3="6.54707"
                           yFract="0.72986564"
                           z3="9.04721"
                           zFract="0.39103373"/>
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                           id="a72"
                           x3="9.8160"
                           xFract="0.46077666"
                           y3="8.78935"
                           yFract="0.97983443"
                           z3="9.20444"
                           zFract="0.39098221"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
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                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
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                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
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                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
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                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
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                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
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                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
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                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
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                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
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                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
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                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
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                           y3="1.51089"
                           yFract="0.16843362"
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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"
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                           xFract="0.91843449"
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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"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06202371"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.78589"
                           zFract="0.43569152"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
                           y3="2.06148"
                           yFract="0.22981325"
                           z3="8.72958"
                           zFract="0.39098033"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.26001"
                           xFract="0.46283953"
                           y3="4.30292"
                           yFract="0.47968839"
                           z3="8.8869"
                           zFract="0.3908785"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.5268"
                           xFract="0.46067305"
                           y3="6.54707"
                           yFract="0.72986564"
                           z3="9.04721"
                           zFract="0.39103373"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.8160"
                           xFract="0.46077666"
                           y3="8.78935"
                           yFract="0.97983443"
                           z3="9.20444"
                           zFract="0.39098221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                  <formula concise="H4Cl4Cu64">
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                     <scalar units="unit:dalton">4208.755999999997</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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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           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"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
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                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
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                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
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                           y3="1.2706"
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                           z3="7.54805"
                           zFract="0.34731668"/>
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                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
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                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
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                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
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                           y3="5.99601"
                           yFract="0.66843362"
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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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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.81852882"
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                           yFract="0.81786775"
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                           yFract="0.6416495"
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                           z3="8.02196"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06202371"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.78589"
                           zFract="0.43569152"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
                           y3="2.06148"
                           yFract="0.22981325"
                           z3="8.72958"
                           zFract="0.39098033"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.24001"
                           xFract="0.45979562"
                           y3="4.32292"
                           yFract="0.48191799"
                           z3="8.8869"
                           zFract="0.39090281"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.5268"
                           xFract="0.46067305"
                           y3="6.54707"
                           yFract="0.72986564"
                           z3="9.04721"
                           zFract="0.39103373"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.8160"
                           xFract="0.46077666"
                           y3="8.78935"
                           yFract="0.97983443"
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                  <formula concise="H4Cl4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
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                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
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                           yFract="0.3178789"
                           z3="5.68126"
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                           y3="1.2706"
                           yFract="0.14164615"
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                           y3="3.53404"
                           yFract="0.39397385"
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                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
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                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
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                           y3="5.99601"
                           yFract="0.66843362"
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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"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56899369"
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.76021"
                           xFract="0.06202371"
                           y3="7.16931"
                           yFract="0.7992328"
                           z3="9.78589"
                           zFract="0.43569152"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81246"
                           xFract="0.75035866"
                           y3="1.82769"
                           yFract="0.2037504"
                           z3="9.93144"
                           zFract="0.43978243"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39122"
                           xFract="0.75053238"
                           y3="6.31348"
                           yFract="0.70382509"
                           z3="10.24829"
                           zFract="0.43978897"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.95142"
                           xFract="0.46081495"
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                  <formula concise="H4Cl4Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
                           y3="8.02813"
                           yFract="0.89497382"
                           z3="8.43838"
                           zFract="0.35197967"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57643"
                           xFract="0.89556507"
                           y3="5.76487"
                           yFract="0.64266619"
                           z3="8.33639"
                           zFract="0.34713997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84697"
                           xFract="0.89329406"
                           y3="8.01743"
                           yFract="0.89378099"
                           z3="8.48914"
                           zFract="0.34691388"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.18279"
                           xFract="0.06195287"
                           y3="2.6840"
                           yFract="0.29921162"
                           z3="9.46938"
                           zFract="0.43569635"/>
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                  <formula concise="H4Cl4Cu64">
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                     <scalar units="unit:dalton">4208.755999999997</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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                           yFract="0.49343384"
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                           z3="3.64797"
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                           yFract="0.49343384"
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                           z3="5.50229"
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                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
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                           yFract="0.3178789"
                           z3="5.68126"
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                           yFract="0.39397385"
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                           z3="7.74661"
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                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
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                           yFract="0.66843362"
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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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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.13522"
                           zFract="0.24784252"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3825"
                           xFract="0.81707203"
                           y3="5.10006"
                           yFract="0.56855335"
                           z3="6.18835"
                           zFract="0.25041617"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67494"
                           xFract="0.81703015"
                           y3="7.3506"
                           yFract="0.81944296"
                           z3="6.34755"
                           zFract="0.25043438"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95567"
                           xFract="0.64228662"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.27768"
                           zFract="0.35193573"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25576"
                           xFract="0.64222178"
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</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>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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="8.83333"
                           xFract="0.57145902"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="6.01243"
                           zFract="0.24950137"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11252"
                           xFract="0.57018353"
                           y3="7.33532"
                           yFract="0.81773955"
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                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
                     <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="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                     <bond atomRefs2="a48 a63" 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 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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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"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27007"
                           xFract="0.89327127"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17268"
                           zFract="0.3469195"/>
                     <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"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4208.755999999997</scalar>
                  </property>
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               <molecule id="calculation.position.49">
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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="1.05289"
                           xFract="0.06749721"
                           y3="0.61731"
                           yFract="0.06881756"
                           z3="5.39579"
                           zFract="0.25034019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35083"
                           xFract="0.06856728"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="5.50229"
                           zFract="0.2478752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31825975"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.52485"
                           zFract="0.24893483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9306"
                           xFract="0.31826995"
                           y3="2.85145"
                           yFract="0.3178789"
                           z3="5.68126"
                           zFract="0.24887954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23487"
                           xFract="0.14547483"
                           y3="1.2706"
                           yFract="0.14164615"
                           z3="7.54805"
                           zFract="0.34731668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53699"
                           xFract="0.14565231"
                           y3="3.53404"
                           yFract="0.39397385"
                           z3="7.70625"
                           zFract="0.34723827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.39507363"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74661"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08183"
                           xFract="0.39124159"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.88828"
                           zFract="0.34846552"/>
                     <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="3.62985"
                           xFract="0.06754857"
                           y3="5.10217"
                           yFract="0.56878857"
                           z3="5.71271"
                           zFract="0.25035677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92734"
                           xFract="0.06856737"
                           y3="7.3424"
                           yFract="0.81852882"
                           z3="5.81865"
                           zFract="0.24786645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22451"
                           xFract="0.31825799"
                           y3="5.10401"
                           yFract="0.56899369"
                           z3="5.84132"
                           zFract="0.24893069"/>
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                           id="a28"
                           x3="7.50746"
                           xFract="0.31830276"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99773"
                           zFract="0.24887493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81165"
                           xFract="0.14549269"
                           y3="5.75575"
                           yFract="0.6416495"
                           z3="7.86472"
                           zFract="0.34732152"/>
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                           id="a30"
                           x3="6.11399"
                           xFract="0.14569199"
                           y3="8.01918"
                           yFract="0.89397608"
                           z3="8.02196"
                           zFract="0.34719722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40009"
                           xFract="0.39510774"
                           y3="5.76647"
                           yFract="0.64284456"
                           z3="8.06351"
                           zFract="0.3492075"/>
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                           id="a32"
                           x3="8.65922"
                           xFract="0.39133119"
                           y3="8.02628"
                           yFract="0.89476759"
                           z3="8.20576"
                           zFract="0.34850717"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25664"
                           xFract="0.57144042"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.69596"
                           zFract="0.24950542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57021016"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81855"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80594"
                           xFract="0.81709043"
                           y3="0.61464"
                           yFract="0.06851991"
                           z3="5.87177"
                           zFract="0.25041539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09877"
                           xFract="0.8170607"
                           y3="2.86564"
                           yFract="0.31946079"
                           z3="6.03115"
                           zFract="0.2504402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37914"
                           xFract="0.64230126"
                           y3="1.27856"
                           yFract="0.14253353"
                           z3="7.96058"
                           zFract="0.35191015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67944"
                           xFract="0.64225005"
                           y3="3.54295"
                           yFract="0.39496714"
                           z3="8.12136"
                           zFract="0.35195705"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99986"
                           xFract="0.89557196"
                           y3="1.27964"
                           yFract="0.14265393"
                           z3="8.01959"
                           zFract="0.34712853"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
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                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a71" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H4Cl4Cu64">
                  <atomArray count="4 4 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.755999999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
