<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-13T11:36:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
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                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
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                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05401542"
                        xFract="0.06815503"
                        y3="0.60742303"
                        yFract="0.06771536"
                        z3="5.42753618"
                        zFract="0.25185027"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35641811"
                        xFract="0.06966939"
                        y3="2.84728066"
                        yFract="0.3174141"
                        z3="5.50966855"
                        zFract="0.24822387"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64467264"
                        xFract="0.31787063"
                        y3="0.6201919"
                        yFract="0.06913883"
                        z3="5.5093606"
                        zFract="0.24821156"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92406056"
                        xFract="0.31788819"
                        y3="2.84694131"
                        yFract="0.31737627"
                        z3="5.66739582"
                        zFract="0.24825225"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20530789"
                        xFract="0.14246834"
                        y3="1.27328108"
                        yFract="0.14194504"
                        z3="7.57976346"
                        zFract="0.34889278"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50790171"
                        xFract="0.14229473"
                        y3="3.54386823"
                        yFract="0.3950695"
                        z3="7.73893559"
                        zFract="0.3488469"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82240664"
                        xFract="0.39545731"
                        y3="1.27313082"
                        yFract="0.14192829"
                        z3="7.73958242"
                        zFract="0.34887676"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10221173"
                        xFract="0.39390369"
                        y3="3.52890013"
                        yFract="0.39340086"
                        z3="7.76923817"
                        zFract="0.34281474"/>
                  <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="3.63059342"
                        xFract="0.06815503"
                        y3="5.09254303"
                        yFract="0.56771536"
                        z3="5.74409018"
                        zFract="0.25185027"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93299611"
                        xFract="0.06966939"
                        y3="7.33240066"
                        yFract="0.8174141"
                        z3="5.82622255"
                        zFract="0.24822387"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22125064"
                        xFract="0.31787063"
                        y3="5.1053119"
                        yFract="0.56913883"
                        z3="5.8259146"
                        zFract="0.24821156"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50063856"
                        xFract="0.31788819"
                        y3="7.33206131"
                        yFract="0.81737627"
                        z3="5.98394982"
                        zFract="0.24825225"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78188589"
                        xFract="0.14246834"
                        y3="5.75840108"
                        yFract="0.64194504"
                        z3="7.89631746"
                        zFract="0.34889278"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08447971"
                        xFract="0.14229473"
                        y3="8.02898823"
                        yFract="0.8950695"
                        z3="8.05548959"
                        zFract="0.3488469"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39898464"
                        xFract="0.39545731"
                        y3="5.75825082"
                        yFract="0.64192829"
                        z3="8.05613642"
                        zFract="0.34887676"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67878973"
                        xFract="0.39390369"
                        y3="8.01402013"
                        yFract="0.89340086"
                        z3="8.08579217"
                        zFract="0.34281474"/>
                  <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"
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                        y3="0.60742303"
                        yFract="0.06771536"
                        z3="5.74409018"
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                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52894611"
                        xFract="0.56966939"
                        y3="2.84728066"
                        yFract="0.3174141"
                        z3="5.82622255"
                        zFract="0.24822387"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81720064"
                        xFract="0.81787063"
                        y3="0.6201919"
                        yFract="0.06913883"
                        z3="5.8259146"
                        zFract="0.24821156"/>
                  <atom elementType="Cu"
                        id="a44"
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                        y3="2.84694131"
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                        z3="5.98394982"
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                        id="a45"
                        x3="7.37783589"
                        xFract="0.64246834"
                        y3="1.27328108"
                        yFract="0.14194504"
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                        zFract="0.34889278"/>
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                        z3="8.05613642"
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                        id="a48"
                        x3="11.27473973"
                        xFract="0.89390369"
                        y3="3.52890013"
                        yFract="0.39340086"
                        z3="8.08579217"
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                  <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"
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                        y3="8.2385734"
                        yFract="0.918434"
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                        yFract="0.7434335"
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                        id="a54"
                        x3="12.81017899"
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                        y3="8.91133692"
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                        z3="4.28107303"
                        zFract="0.150004"/>
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                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
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                        id="a56"
                        x3="15.39644299"
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                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
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                        y3="5.09254303"
                        yFract="0.56771536"
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                        y3="5.1053119"
                        yFract="0.56913883"
                        z3="6.1424686"
                        zFract="0.24821156"/>
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                        id="a60"
                        x3="12.67316656"
                        xFract="0.81788819"
                        y3="7.33206131"
                        yFract="0.81737627"
                        z3="6.30050382"
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                        id="a61"
                        x3="9.95441389"
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                        y3="5.75840108"
                        yFract="0.64194504"
                        z3="8.21287146"
                        zFract="0.34889278"/>
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                        xFract="0.64229473"
                        y3="8.02898823"
                        yFract="0.8950695"
                        z3="8.37204359"
                        zFract="0.3488469"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57151264"
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                        y3="5.75825082"
                        yFract="0.64192829"
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                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a72" 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">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">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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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05402"
                           xFract="0.06815564"
                           y3="0.60742"
                           yFract="0.06771502"
                           z3="5.42754"
                           zFract="0.25185044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35642"
                           xFract="0.06966961"
                           y3="2.84728"
                           yFract="0.31741403"
                           z3="5.50967"
                           zFract="0.24822393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64467"
                           xFract="0.31787048"
                           y3="0.62019"
                           yFract="0.06913862"
                           z3="5.50936"
                           zFract="0.24821154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92406"
                           xFract="0.31788821"
                           y3="2.84694"
                           yFract="0.31737612"
                           z3="5.6674"
                           zFract="0.24825245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20531"
                           xFract="0.1424686"
                           y3="1.27328"
                           yFract="0.14194492"
                           z3="7.57976"
                           zFract="0.34889261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5079"
                           xFract="0.14229447"
                           y3="3.54387"
                           yFract="0.3950697"
                           z3="7.73894"
                           zFract="0.34884711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82241"
                           xFract="0.39545768"
                           y3="1.27313"
                           yFract="0.1419282"
                           z3="7.73958"
                           zFract="0.34887664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10221"
                           xFract="0.39390353"
                           y3="3.5289"
                           yFract="0.39340085"
                           z3="7.76924"
                           zFract="0.34281483"/>
                     <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="3.63059"
                           xFract="0.06815487"
                           y3="5.09254"
                           yFract="0.56771502"
                           z3="5.74409"
                           zFract="0.25185028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9330"
                           xFract="0.0696698"
                           y3="7.3324"
                           yFract="0.81741403"
                           z3="5.82622"
                           zFract="0.24822374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22125"
                           xFract="0.31787067"
                           y3="5.10531"
                           yFract="0.56913862"
                           z3="5.82591"
                           zFract="0.24821135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50064"
                           xFract="0.3178884"
                           y3="7.33206"
                           yFract="0.81737612"
                           z3="5.98395"
                           zFract="0.24825226"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78189"
                           xFract="0.1424688"
                           y3="5.7584"
                           yFract="0.64194492"
                           z3="7.89632"
                           zFract="0.34889289"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08448"
                           xFract="0.14229466"
                           y3="8.02899"
                           yFract="0.8950697"
                           z3="8.05549"
                           zFract="0.34884692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39898"
                           xFract="0.39545691"
                           y3="5.75825"
                           yFract="0.6419282"
                           z3="8.05614"
                           zFract="0.34887694"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67879"
                           xFract="0.39390372"
                           y3="8.01402"
                           yFract="0.89340085"
                           z3="8.08579"
                           zFract="0.34281464"/>
                     <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="6.22654"
                           xFract="0.56815487"
                           y3="0.60742"
                           yFract="0.06771502"
                           z3="5.74409"
                           zFract="0.25185028"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52895"
                           xFract="0.5696698"
                           y3="2.84728"
                           yFract="0.31741403"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0543"
                           xFract="0.06818993"
                           y3="0.60729"
                           yFract="0.06770053"
                           z3="5.42751"
                           zFract="0.25184844"/>
                     <atom elementType="Cu"
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                           x3="2.35668"
                           xFract="0.06970085"
                           y3="2.84717"
                           yFract="0.31740176"
                           z3="5.50944"
                           zFract="0.24821252"/>
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                           x3="3.64441"
                           xFract="0.31783868"
                           y3="0.62031"
                           yFract="0.069152"
                           z3="5.50882"
                           zFract="0.24818663"/>
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                           x3="4.92402"
                           xFract="0.31786824"
                           y3="2.84723"
                           yFract="0.31740845"
                           z3="5.66696"
                           zFract="0.24823134"/>
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                           xFract="0.14239557"
                           y3="1.27416"
                           yFract="0.14204302"
                           z3="7.58033"
                           zFract="0.34891874"/>
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                           xFract="0.14224293"
                           y3="3.54351"
                           yFract="0.39502956"
                           z3="7.73932"
                           zFract="0.34886776"/>
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                           xFract="0.39576357"
                           y3="1.27448"
                           yFract="0.1420787"
                           z3="7.74566"
                           zFract="0.34914968"/>
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                           xFract="0.39422773"
                           y3="3.52623"
                           yFract="0.39310319"
                           z3="7.77746"
                           zFract="0.34320161"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           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"/>
                     <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="3.63088"
                           xFract="0.06818901"
                           y3="5.09243"
                           yFract="0.56770276"
                           z3="5.74402"
                           zFract="0.25184632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93323"
                           xFract="0.06969925"
                           y3="7.33227"
                           yFract="0.81739953"
                           z3="5.8260"
                           zFract="0.24821292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22103"
                           xFract="0.31784941"
                           y3="5.10531"
                           yFract="0.56913862"
                           z3="5.82544"
                           zFract="0.24818982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50047"
                           xFract="0.3178592"
                           y3="7.33229"
                           yFract="0.81740176"
                           z3="5.98343"
                           zFract="0.24822785"/>
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                           id="a29"
                           x3="4.78162"
                           xFract="0.14239216"
                           y3="5.75931"
                           yFract="0.64204637"
                           z3="7.89682"
                           zFract="0.34891572"/>
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                           id="a30"
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                           xFract="0.14224921"
                           y3="8.02859"
                           yFract="0.89502511"
                           z3="8.05594"
                           zFract="0.34887082"/>
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                           x3="7.40232"
                           xFract="0.3958464"
                           y3="5.75705"
                           yFract="0.64179442"
                           z3="8.06263"
                           zFract="0.34917531"/>
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                           id="a32"
                           x3="8.68015"
                           xFract="0.39415236"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.09188"
                           zFract="0.34310138"/>
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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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                           x3="8.94531"
                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
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                           xFract="0.56826235"
                           y3="0.60726"
                           yFract="0.06769719"
                           z3="5.74097"
                           zFract="0.25170049"/>
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                           x3="7.52942"
                           xFract="0.56972801"
                           y3="2.84705"
                           yFract="0.31738839"
                           z3="5.82351"
                           zFract="0.24809499"/>
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                           xFract="0.81779248"
                           y3="0.62031"
                           yFract="0.069152"
                           z3="5.82695"
                           zFract="0.24826232"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09616"
                           xFract="0.81782074"
                           y3="2.84741"
                           yFract="0.31742852"
                           z3="5.98486"
                           zFract="0.24829562"/>
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                           id="a45"
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                           xFract="0.64221512"
                           y3="1.27421"
                           yFract="0.1420486"
                           z3="7.90003"
                           zFract="0.34907229"/>
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                           id="a46"
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                           xFract="0.6423427"
                           y3="3.54391"
                           yFract="0.39507416"
                           z3="8.05736"
                           zFract="0.34893352"/>
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                           yFract="0.14198617"
                           z3="8.05716"
                           zFract="0.34892694"/>
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                           xFract="0.89388174"
                           y3="3.5290"
                           yFract="0.39341199"
                           z3="8.08593"
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                           y3="8.23857"
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                           xFract="0.91843459"
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                           y3="6.66878"
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                           xFract="0.99343304"
                           y3="8.91134"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a71" 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>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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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="1.05517"
                           xFract="0.06829513"
                           y3="0.60691"
                           yFract="0.06765817"
                           z3="5.42743"
                           zFract="0.25184279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35747"
                           xFract="0.06979498"
                           y3="2.84685"
                           yFract="0.31736609"
                           z3="5.50874"
                           zFract="0.24817777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64361"
                           xFract="0.31774247"
                           y3="0.62065"
                           yFract="0.0691899"
                           z3="5.5072"
                           zFract="0.24811199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92392"
                           xFract="0.31781026"
                           y3="2.8481"
                           yFract="0.31750544"
                           z3="5.66565"
                           zFract="0.24816841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20433"
                           xFract="0.14217896"
                           y3="1.27679"
                           yFract="0.14233621"
                           z3="7.58204"
                           zFract="0.34899708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50493"
                           xFract="0.14208789"
                           y3="3.54242"
                           yFract="0.39490805"
                           z3="7.74048"
                           zFract="0.34893071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83818"
                           xFract="0.39668221"
                           y3="1.27853"
                           yFract="0.14253019"
                           z3="7.76389"
                           zFract="0.34996832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10947"
                           xFract="0.39519783"
                           y3="3.51823"
                           yFract="0.39221136"
                           z3="7.80211"
                           zFract="0.34436151"/>
                     <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"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06829254"
                           y3="5.09208"
                           yFract="0.56766374"
                           z3="5.74379"
                           zFract="0.25183355"/>
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                           id="a26"
                           x3="4.93392"
                           xFract="0.06978761"
                           y3="7.33188"
                           yFract="0.81735606"
                           z3="5.82534"
                           zFract="0.24818046"/>
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                           id="a27"
                           x3="6.22037"
                           xFract="0.31778561"
                           y3="5.10531"
                           yFract="0.56913862"
                           z3="5.82401"
                           zFract="0.2481243"/>
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                           id="a28"
                           x3="7.49998"
                           xFract="0.31777463"
                           y3="7.33296"
                           yFract="0.81747646"
                           z3="5.98185"
                           zFract="0.24815364"/>
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                           x3="4.78081"
                           xFract="0.14216227"
                           y3="5.76204"
                           yFract="0.64235071"
                           z3="7.89835"
                           zFract="0.34898564"/>
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                           x3="6.08168"
                           xFract="0.14211174"
                           y3="8.02741"
                           yFract="0.89489356"
                           z3="8.05728"
                           zFract="0.34894203"/>
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                           id="a31"
                           x3="7.41231"
                           xFract="0.39701088"
                           y3="5.75347"
                           yFract="0.64139532"
                           z3="8.08212"
                           zFract="0.35007141"/>
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                           x3="8.68422"
                           xFract="0.39489618"
                           y3="8.0056"
                           yFract="0.89246219"
                           z3="8.11016"
                           zFract="0.34396207"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a72" 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05691"
                           xFract="0.06850608"
                           y3="0.60614"
                           yFract="0.06757233"
                           z3="5.42727"
                           zFract="0.25183151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35905"
                           xFract="0.06998381"
                           y3="2.8462"
                           yFract="0.31729363"
                           z3="5.50736"
                           zFract="0.24810923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64201"
                           xFract="0.31755005"
                           y3="0.62133"
                           yFract="0.06926571"
                           z3="5.50395"
                           zFract="0.24796223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9237"
                           xFract="0.31769237"
                           y3="2.84984"
                           yFract="0.31769941"
                           z3="5.66304"
                           zFract="0.24804307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20287"
                           xFract="0.14174462"
                           y3="1.28207"
                           yFract="0.14292483"
                           z3="7.58546"
                           zFract="0.34915373"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50047"
                           xFract="0.14177672"
                           y3="3.54026"
                           yFract="0.39466726"
                           z3="7.74278"
                           zFract="0.34905563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86185"
                           xFract="0.39852046"
                           y3="1.28663"
                           yFract="0.14343317"
                           z3="7.80034"
                           zFract="0.3516051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12035"
                           xFract="0.39713859"
                           y3="3.50222"
                           yFract="0.39042657"
                           z3="7.85141"
                           zFract="0.34668133"/>
                     <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="3.63349"
                           xFract="0.06849906"
                           y3="5.09139"
                           yFract="0.56758682"
                           z3="5.74335"
                           zFract="0.25180894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93532"
                           xFract="0.0699657"
                           y3="7.33111"
                           yFract="0.81727022"
                           z3="5.82402"
                           zFract="0.24811547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21904"
                           xFract="0.31765704"
                           y3="5.10531"
                           yFract="0.56913862"
                           z3="5.82117"
                           zFract="0.24799424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49898"
                           xFract="0.31760299"
                           y3="7.33431"
                           yFract="0.81762695"
                           z3="5.9787"
                           zFract="0.24800575"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77921"
                           xFract="0.1417044"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.90139"
                           zFract="0.34912447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07749"
                           xFract="0.14183832"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.05997"
                           zFract="0.34908491"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43229"
                           xFract="0.39934096"
                           y3="5.74629"
                           yFract="0.6405949"
                           z3="8.12108"
                           zFract="0.3518627"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69236"
                           xFract="0.39638495"
                           y3="7.99296"
                           yFract="0.89105308"
                           z3="8.1467"
                           zFract="0.34568253"/>
                     <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="6.23671"
                           xFract="0.56923068"
                           y3="0.60575"
                           yFract="0.06752885"
                           z3="5.7129"
                           zFract="0.25035312"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53367"
                           xFract="0.57025489"
                           y3="2.84496"
                           yFract="0.31715539"
                           z3="5.79905"
                           zFract="0.24693294"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80975"
                           xFract="0.81708666"
                           y3="0.62134"
                           yFract="0.06926682"
                           z3="5.83624"
                           zFract="0.24871798"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09234"
                           xFract="0.81721714"
                           y3="2.85163"
                           yFract="0.31789896"
                           z3="5.9931"
                           zFract="0.24868811"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35697"
                           xFract="0.63993386"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="7.93346"
                           zFract="0.35068868"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68567"
                           xFract="0.64277619"
                           y3="3.54432"
                           yFract="0.39511986"
                           z3="8.0742"
                           zFract="0.34971321"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9853"
                           xFract="0.89423838"
                           y3="1.27831"
                           yFract="0.14250566"
                           z3="8.06637"
                           zFract="0.34937842"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27308"
                           xFract="0.89368606"
                           y3="3.52993"
                           yFract="0.39351567"
                           z3="8.08714"
                           zFract="0.34288136"/>
                     <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="8.81196"
                           xFract="0.56917839"
                           y3="5.0895"
                           yFract="0.56737612"
                           z3="6.02951"
                           zFract="0.25036188"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11151"
                           xFract="0.57038854"
                           y3="7.32987"
                           yFract="0.81713198"
                           z3="6.1126"
                           zFract="0.24678801"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38679"
                           xFract="0.81714631"
                           y3="5.10619"
                           yFract="0.56923672"
                           z3="6.15271"
                           zFract="0.24871314"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66904"
                           xFract="0.81725392"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.30946"
                           zFract="0.24867936"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95878"
                           xFract="0.64323641"
                           y3="5.75217"
                           yFract="0.6412504"
                           z3="8.22684"
                           zFract="0.3495492"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29078"
                           xFract="0.64626835"
                           y3="8.01622"
                           yFract="0.8936461"
                           z3="8.37225"
                           zFract="0.34878051"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56253"
                           xFract="0.89431584"
                           y3="5.76317"
                           yFract="0.64247668"
                           z3="8.38156"
                           zFract="0.34931266"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84974"
                           xFract="0.89369566"
                           y3="8.01502"
                           yFract="0.89351233"
                           z3="8.4040"
                           zFract="0.3428956"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.32674"
                           xFract="0.21073322"
                           y3="1.99608"
                           yFract="0.22252247"
                           z3="9.58524"
                           zFract="0.43900712"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.91426"
                           xFract="0.21154048"
                           y3="6.48571"
                           yFract="0.72302525"
                           z3="9.89943"
                           zFract="0.43885655"/>
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                           id="a67"
                           x3="8.64341"
                           xFract="0.72862157"
                           y3="1.92486"
                           yFract="0.21458289"
                           z3="9.9153"
                           zFract="0.43934694"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.22169"
                           xFract="0.72856508"
                           y3="6.41396"
                           yFract="0.71502658"
                           z3="10.23747"
                           zFract="0.43960018"/>
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                           id="a69"
                           x3="6.09009"
                           xFract="0.47574209"
                           y3="2.03406"
                           yFract="0.22675647"
                           z3="8.83833"
                           zFract="0.39575351"/>
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                           id="a70"
                           x3="7.38493"
                           xFract="0.47819065"
                           y3="4.24393"
                           yFract="0.4731122"
                           z3="8.89396"
                           zFract="0.39094944"/>
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                           id="a71"
                           x3="8.74725"
                           xFract="0.48225929"
                           y3="6.54209"
                           yFract="0.72931048"
                           z3="9.08463"
                           zFract="0.39217028"/>
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                           id="a72"
                           x3="9.96353"
                           xFract="0.4778008"
                           y3="8.73959"
                           yFract="0.9742872"
                           z3="9.14082"
                           zFract="0.38763996"/>
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                  <formula concise="H4Cl4Cu64">
                     <atomArray count="4 4 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4208.755999999997</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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="1.06038"
                           xFract="0.06892703"
                           y3="0.6046"
                           yFract="0.06740065"
                           z3="5.42695"
                           zFract="0.25180898"/>
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                           x3="2.3622"
                           xFract="0.07035994"
                           y3="2.84491"
                           yFract="0.31714982"
                           z3="5.50458"
                           zFract="0.24797122"/>
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                           x3="3.63882"
                           xFract="0.31716616"
                           y3="0.62269"
                           yFract="0.06941732"
                           z3="5.49746"
                           zFract="0.24766317"/>
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                           x3="4.92327"
                           xFract="0.31745811"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="5.65781"
                           zFract="0.24779193"/>
                     <atom elementType="Cu"
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                           x3="2.19995"
                           xFract="0.14087707"
                           y3="1.29261"
                           yFract="0.14409982"
                           z3="7.59229"
                           zFract="0.34946658"/>
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                           xFract="0.14115492"
                           y3="3.53593"
                           yFract="0.39418455"
                           z3="7.7474"
                           zFract="0.34930643"/>
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                           xFract="0.4021964"
                           y3="1.30284"
                           yFract="0.14524026"
                           z3="7.87326"
                           zFract="0.35487957"/>
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                           xFract="0.40102053"
                           y3="3.47021"
                           yFract="0.3868581"
                           z3="7.95002"
                           zFract="0.35132139"/>
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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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56743298"
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                           y3="7.32956"
                           yFract="0.81709742"
                           z3="5.82138"
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                           xFract="0.31740088"
                           y3="5.10531"
                           yFract="0.56913862"
                           z3="5.81547"
                           zFract="0.24773313"/>
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                           xFract="0.31726014"
                           y3="7.33702"
                           yFract="0.81792906"
                           z3="5.97241"
                           zFract="0.2477104"/>
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                           y3="5.77841"
                           yFract="0.64417563"
                           z3="7.90748"
                           zFract="0.34940268"/>
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                           y3="8.0203"
                           yFract="0.89410094"
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                           y3="5.73193"
                           yFract="0.63899405"
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                           y3="7.96769"
                           yFract="0.88823599"
                           z3="8.2198"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a72" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.06869022"
                           y3="0.60547"
                           yFract="0.06749764"
                           z3="5.42713"
                           zFract="0.25182164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36043"
                           xFract="0.0701483"
                           y3="2.84564"
                           yFract="0.3172312"
                           z3="5.50614"
                           zFract="0.24804866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64061"
                           xFract="0.3173814"
                           y3="0.62193"
                           yFract="0.06933259"
                           z3="5.50111"
                           zFract="0.24783137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92351"
                           xFract="0.3175896"
                           y3="2.85136"
                           yFract="0.31786886"
                           z3="5.66075"
                           zFract="0.24793311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20159"
                           xFract="0.14136434"
                           y3="1.28669"
                           yFract="0.14343986"
                           z3="7.58845"
                           zFract="0.34929068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49656"
                           xFract="0.14150427"
                           y3="3.53836"
                           yFract="0.39445544"
                           z3="7.74481"
                           zFract="0.3491658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88261"
                           xFract="0.40013239"
                           y3="1.29374"
                           yFract="0.1442258"
                           z3="7.83231"
                           zFract="0.35304069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1299"
                           xFract="0.39884084"
                           y3="3.48819"
                           yFract="0.38886251"
                           z3="7.89465"
                           zFract="0.34871595"/>
                     <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="3.63502"
                           xFract="0.06868027"
                           y3="5.09079"
                           yFract="0.56751993"
                           z3="5.74296"
                           zFract="0.25178714"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93654"
                           xFract="0.07012139"
                           y3="7.33043"
                           yFract="0.81719441"
                           z3="5.82286"
                           zFract="0.24805839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21788"
                           xFract="0.31754491"
                           y3="5.10531"
                           yFract="0.56913862"
                           z3="5.81867"
                           zFract="0.24787971"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49811"
                           xFract="0.31745281"
                           y3="7.3355"
                           yFract="0.81775961"
                           z3="5.97594"
                           zFract="0.24787614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7778"
                           xFract="0.14130267"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="7.90406"
                           zFract="0.34924645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07381"
                           xFract="0.1415981"
                           y3="8.02296"
                           yFract="0.89439747"
                           z3="8.06233"
                           zFract="0.34921028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44982"
                           xFract="0.40138533"
                           y3="5.73999"
                           yFract="0.63989258"
                           z3="8.15526"
                           zFract="0.35343421"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6995"
                           xFract="0.39769042"
                           y3="7.98188"
                           yFract="0.88981789"
                           z3="8.17875"
                           zFract="0.34719158"/>
                     <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="6.24205"
                           xFract="0.56979574"
                           y3="0.60487"
                           yFract="0.06743075"
                           z3="5.69648"
                           zFract="0.24956499"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53616"
                           xFract="0.57056389"
                           y3="2.84373"
                           yFract="0.31701827"
                           z3="5.78475"
                           zFract="0.24625357"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80582"
                           xFract="0.81667345"
                           y3="0.62194"
                           yFract="0.06933371"
                           z3="5.84167"
                           zFract="0.24898434"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09011"
                           xFract="0.81686441"
                           y3="2.8541"
                           yFract="0.31817432"
                           z3="5.99792"
                           zFract="0.24891768"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34599"
                           xFract="0.63860038"
                           y3="1.2875"
                           yFract="0.14353016"
                           z3="7.9530"
                           zFract="0.35163348"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68842"
                           xFract="0.64302869"
                           y3="3.54456"
                           yFract="0.39514662"
                           z3="8.08404"
                           zFract="0.35016883"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98024"
                           xFract="0.89359765"
                           y3="1.28104"
                           yFract="0.14281"
                           z3="8.07175"
                           zFract="0.34964213"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27221"
                           xFract="0.89357198"
                           y3="3.53047"
                           yFract="0.39357587"
                           z3="8.08785"
                           zFract="0.34291644"/>
                     <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="8.8166"
                           xFract="0.56971576"
                           y3="5.0879"
                           yFract="0.56719776"
                           z3="6.01313"
                           zFract="0.24957886"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11466"
                           xFract="0.57076689"
                           y3="7.32854"
                           yFract="0.81698372"
                           z3="6.09672"
                           zFract="0.24603241"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38311"
                           xFract="0.81676449"
                           y3="5.10666"
                           yFract="0.56928912"
                           z3="6.15809"
                           zFract="0.24897664"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66686"
                           xFract="0.81691936"
                           y3="7.33853"
                           yFract="0.8180974"
                           z3="6.31418"
                           zFract="0.24890447"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96107"
                           xFract="0.64363936"
                           y3="5.7489"
                           yFract="0.64088586"
                           z3="8.23419"
                           zFract="0.3498946"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30855"
                           xFract="0.64835869"
                           y3="8.00951"
                           yFract="0.89289807"
                           z3="8.37236"
                           zFract="0.34874562"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55781"
                           xFract="0.89371576"
                           y3="5.76576"
                           yFract="0.64276541"
                           z3="8.38623"
                           zFract="0.34954214"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8489"
                           xFract="0.89358558"
                           y3="8.01554"
                           yFract="0.89357029"
                           z3="8.40487"
                           zFract="0.34293818"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.29061"
                           xFract="0.20635446"
                           y3="2.01204"
                           yFract="0.22430169"
                           z3="9.59094"
                           zFract="0.43935347"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.88389"
                           xFract="0.20758689"
                           y3="6.50404"
                           yFract="0.72506867"
                           z3="9.90389"
                           zFract="0.43912386"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.68313"
                           xFract="0.73365611"
                           y3="1.90334"
                           yFract="0.21218384"
                           z3="9.92811"
                           zFract="0.43987226"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.2623"
                           xFract="0.73356848"
                           y3="6.39455"
                           yFract="0.71286276"
                           z3="10.25323"
                           zFract="0.44025849"/>
                     <atom elementType="H"
                           id="a69"
                           x3="6.08371"
                           xFract="0.47497432"
                           y3="2.03678"
                           yFract="0.2270597"
                           z3="8.76945"
                           zFract="0.39251971"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.37583"
                           xFract="0.47687175"
                           y3="4.25184"
                           yFract="0.47399401"
                           z3="8.85436"
                           zFract="0.38909536"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.71833"
                           xFract="0.47907836"
                           y3="6.54903"
                           yFract="0.73008414"
                           z3="9.04011"
                           zFract="0.39014304"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.94318"
                           xFract="0.47552104"
                           y3="8.74522"
                           yFract="0.97491483"
                           z3="9.12586"
                           zFract="0.38698391"/>
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                  <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"/>
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                     <bond atomRefs2="a4 a7" 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"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06854578"
                           y3="0.60593"
                           yFract="0.06754892"
                           z3="5.43014"
                           zFract="0.25196634"/>
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                           xFract="0.07010832"
                           y3="2.84589"
                           yFract="0.31725907"
                           z3="5.50617"
                           zFract="0.24805044"/>
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                           xFract="0.3177204"
                           y3="0.61915"
                           yFract="0.06902268"
                           z3="5.50987"
                           zFract="0.24824353"/>
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                           y3="2.85186"
                           yFract="0.3179246"
                           z3="5.66809"
                           zFract="0.24826947"/>
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                           xFract="0.14160843"
                           y3="1.28501"
                           yFract="0.14325258"
                           z3="7.58737"
                           zFract="0.34923806"/>
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                           xFract="0.14154941"
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                           yFract="0.39456469"
                           z3="7.74409"
                           zFract="0.34912725"/>
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                           y3="1.29145"
                           yFract="0.14397051"
                           z3="7.83368"
                           zFract="0.35314013"/>
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                           xFract="0.39767747"
                           y3="3.5035"
                           yFract="0.39056926"
                           z3="7.89307"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56756229"
                           z3="5.74559"
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                           z3="5.82291"
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                           y3="5.10172"
                           yFract="0.56873841"
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                           yFract="0.8177061"
                           z3="5.98306"
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                           yFract="0.89443761"
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                           y3="5.7497"
                           yFract="0.64097505"
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                           y3="7.9947"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a72" 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0535"
                           xFract="0.06810982"
                           y3="0.60734"
                           yFract="0.0677061"
                           z3="5.43916"
                           zFract="0.25239995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35937"
                           xFract="0.06999031"
                           y3="2.84664"
                           yFract="0.31734268"
                           z3="5.50626"
                           zFract="0.24805571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64823"
                           xFract="0.31873549"
                           y3="0.61081"
                           yFract="0.06809294"
                           z3="5.53614"
                           zFract="0.2494796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93584"
                           xFract="0.31867096"
                           y3="2.85335"
                           yFract="0.31809071"
                           z3="5.69012"
                           zFract="0.24927899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20783"
                           xFract="0.14234125"
                           y3="1.27996"
                           yFract="0.1426896"
                           z3="7.58411"
                           zFract="0.34907929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50067"
                           xFract="0.14168332"
                           y3="3.54229"
                           yFract="0.39489356"
                           z3="7.74193"
                           zFract="0.34901159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83961"
                           xFract="0.39648392"
                           y3="1.28459"
                           yFract="0.14320576"
                           z3="7.83778"
                           zFract="0.35343796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11695"
                           xFract="0.39418887"
                           y3="3.54942"
                           yFract="0.39568841"
                           z3="7.88835"
                           zFract="0.34835402"/>
                     <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="3.6314"
                           xFract="0.06824649"
                           y3="5.0923"
                           yFract="0.56768827"
                           z3="5.75349"
                           zFract="0.25229155"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9352"
                           xFract="0.06992633"
                           y3="7.33161"
                           yFract="0.81732596"
                           z3="5.82305"
                           zFract="0.24806925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22419"
                           xFract="0.31895285"
                           y3="5.09094"
                           yFract="0.56753665"
                           z3="5.85596"
                           zFract="0.24964371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50819"
                           xFract="0.31853326"
                           y3="7.33359"
                           yFract="0.81754669"
                           z3="6.00441"
                           zFract="0.2491926"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7840"
                           xFract="0.14236512"
                           y3="5.76394"
                           yFract="0.64256252"
                           z3="7.9000"
                           zFract="0.34905106"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07867"
                           xFract="0.14198848"
                           y3="8.02439"
                           yFract="0.89455689"
                           z3="8.0576"
                           zFract="0.34897085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43787"
                           xFract="0.39807392"
                           y3="5.77882"
                           yFract="0.64422134"
                           z3="8.16849"
                           zFract="0.35402763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70653"
                           xFract="0.39552289"
                           y3="8.03315"
                           yFract="0.89553345"
                           z3="8.17158"
                           zFract="0.34674761"/>
                     <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="6.2410"
                           xFract="0.56958096"
                           y3="0.60691"
                           yFract="0.06765817"
                           z3="5.68872"
                           zFract="0.24919873"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5279"
                           xFract="0.56944947"
                           y3="2.84942"
                           yFract="0.31765259"
                           z3="5.79373"
                           zFract="0.24669131"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80288"
                           xFract="0.81614603"
                           y3="0.62632"
                           yFract="0.06982199"
                           z3="5.86226"
                           zFract="0.24995632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08751"
                           xFract="0.81681244"
                           y3="2.85051"
                           yFract="0.31777411"
                           z3="6.00996"
                           zFract="0.24949886"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42426"
                           xFract="0.64843531"
                           y3="1.24664"
                           yFract="0.1389751"
                           z3="7.94674"
                           zFract="0.35118072"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73679"
                           xFract="0.6491365"
                           y3="3.51877"
                           yFract="0.39227156"
                           z3="8.07471"
                           zFract="0.34963242"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97586"
                           xFract="0.8932459"
                           y3="1.27975"
                           yFract="0.14266619"
                           z3="8.06968"
                           zFract="0.34955932"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27005"
                           xFract="0.89325989"
                           y3="3.53233"
                           yFract="0.39378322"
                           z3="8.09189"
                           zFract="0.34311005"/>
                     <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="8.81373"
                           xFract="0.56942945"
                           y3="5.08806"
                           yFract="0.56721559"
                           z3="6.00387"
                           zFract="0.24915027"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10667"
                           xFract="0.56964692"
                           y3="7.3348"
                           yFract="0.81768158"
                           z3="6.10095"
                           zFract="0.24624445"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38519"
                           xFract="0.81689169"
                           y3="5.10799"
                           yFract="0.56943738"
                           z3="6.16975"
                           zFract="0.24951818"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67069"
                           xFract="0.81759223"
                           y3="7.33308"
                           yFract="0.81748983"
                           z3="6.3162"
                           zFract="0.24899776"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01168"
                           xFract="0.64961274"
                           y3="5.72943"
                           yFract="0.63871535"
                           z3="8.2319"
                           zFract="0.34967311"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30964"
                           xFract="0.64844795"
                           y3="8.0098"
                           yFract="0.8929304"
                           z3="8.38009"
                           zFract="0.34910646"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56169"
                           xFract="0.89451618"
                           y3="5.7581"
                           yFract="0.64191148"
                           z3="8.38965"
                           zFract="0.34970499"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85364"
                           xFract="0.89352289"
                           y3="8.02492"
                           yFract="0.89461597"
                           z3="8.40947"
                           zFract="0.34312572"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.18745"
                           xFract="0.19352047"
                           y3="2.06358"
                           yFract="0.23004736"
                           z3="9.60784"
                           zFract="0.44036189"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.78896"
                           xFract="0.19542851"
                           y3="6.55774"
                           yFract="0.73105513"
                           z3="9.91993"
                           zFract="0.44006437"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.78062"
                           xFract="0.74608417"
                           y3="1.84924"
                           yFract="0.20615279"
                           z3="9.96263"
                           zFract="0.4413089"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.36071"
                           xFract="0.74583558"
                           y3="6.34495"
                           yFract="0.70733336"
                           z3="10.28071"
                           zFract="0.44135303"/>
                     <atom elementType="H"
                           id="a69"
                           x3="6.06226"
                           xFract="0.47227114"
                           y3="2.04812"
                           yFract="0.22832388"
                           z3="8.71205"
                           zFract="0.38985628"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.34011"
                           xFract="0.47450119"
                           y3="4.23235"
                           yFract="0.47182127"
                           z3="8.82648"
                           zFract="0.38791645"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.65497"
                           xFract="0.47332631"
                           y3="6.54232"
                           yFract="0.72933612"
                           z3="8.99714"
                           zFract="0.38831105"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.91546"
                           xFract="0.47419924"
                           y3="8.72077"
                           yFract="0.97218915"
                           z3="9.10393"
                           zFract="0.38607074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" 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>
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                           z3="1.27381"
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                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           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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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.06772394"
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                           zFract="0.25244943"/>
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                           yFract="0.31735271"
                           z3="5.50627"
                           zFract="0.24805629"/>
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                           y3="0.60986"
                           yFract="0.06798703"
                           z3="5.53913"
                           zFract="0.24962029"/>
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                           y3="2.85352"
                           yFract="0.31810966"
                           z3="5.69263"
                           zFract="0.24939402"/>
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                           y3="1.27939"
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                           z3="7.58374"
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                           xFract="0.14169827"
                           y3="3.54263"
                           yFract="0.39493146"
                           z3="7.74168"
                           zFract="0.34899822"/>
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                           xFract="0.39617248"
                           y3="1.28381"
                           yFract="0.1431188"
                           z3="7.83824"
                           zFract="0.35347154"/>
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                           yFract="0.39626922"
                           z3="7.88782"
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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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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56770276"
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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 a62" 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.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05267"
                           xFract="0.06800182"
                           y3="0.60784"
                           yFract="0.06776184"
                           z3="5.44007"
                           zFract="0.25244442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36044"
                           xFract="0.07013761"
                           y3="2.84585"
                           yFract="0.31725461"
                           z3="5.50614"
                           zFract="0.24804828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65073"
                           xFract="0.31880056"
                           y3="0.61399"
                           yFract="0.06844744"
                           z3="5.54066"
                           zFract="0.24968019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93691"
                           xFract="0.31885325"
                           y3="2.85193"
                           yFract="0.31793241"
                           z3="5.69916"
                           zFract="0.24970451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20678"
                           xFract="0.14217367"
                           y3="1.28115"
                           yFract="0.14282227"
                           z3="7.58342"
                           zFract="0.34904779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50228"
                           xFract="0.14187171"
                           y3="3.5417"
                           yFract="0.39482779"
                           z3="7.74252"
                           zFract="0.34903575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83364"
                           xFract="0.39553422"
                           y3="1.2913"
                           yFract="0.14395378"
                           z3="7.83376"
                           zFract="0.35325444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11176"
                           xFract="0.3935328"
                           y3="3.5522"
                           yFract="0.39599832"
                           z3="7.87628"
                           zFract="0.34779525"/>
                     <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="3.63101"
                           xFract="0.06818825"
                           y3="5.09267"
                           yFract="0.56772951"
                           z3="5.7545"
                           zFract="0.25233967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93655"
                           xFract="0.07008959"
                           y3="7.33102"
                           yFract="0.81726018"
                           z3="5.8227"
                           zFract="0.24804983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22724"
                           xFract="0.31909774"
                           y3="5.09364"
                           yFract="0.56783765"
                           z3="5.86354"
                           zFract="0.24998779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50935"
                           xFract="0.31872147"
                           y3="7.33222"
                           yFract="0.81739396"
                           z3="6.01182"
                           zFract="0.24954092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78522"
                           xFract="0.14236865"
                           y3="5.7660"
                           yFract="0.64279217"
                           z3="7.9000"
                           zFract="0.3490441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08082"
                           xFract="0.1421169"
                           y3="8.02582"
                           yFract="0.89471631"
                           z3="8.05695"
                           zFract="0.34893161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42685"
                           xFract="0.39693204"
                           y3="5.7802"
                           yFract="0.64437518"
                           z3="8.16302"
                           zFract="0.35379921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69864"
                           xFract="0.39472577"
                           y3="8.03377"
                           yFract="0.89560257"
                           z3="8.16045"
                           zFract="0.34624456"/>
                     <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="6.24029"
                           xFract="0.56948067"
                           y3="0.60748"
                           yFract="0.06772171"
                           z3="5.6943"
                           zFract="0.24946292"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52616"
                           xFract="0.56926017"
                           y3="2.8498"
                           yFract="0.31769496"
                           z3="5.8032"
                           zFract="0.2471422"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80499"
                           xFract="0.81631001"
                           y3="0.62704"
                           yFract="0.06990225"
                           z3="5.85987"
                           zFract="0.24983634"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08924"
                           xFract="0.81710295"
                           y3="2.84829"
                           yFract="0.31752662"
                           z3="6.00744"
                           zFract="0.24937875"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42754"
                           xFract="0.64870739"
                           y3="1.24745"
                           yFract="0.1390654"
                           z3="7.9461"
                           zFract="0.35113973"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73545"
                           xFract="0.64891701"
                           y3="3.52039"
                           yFract="0.39245215"
                           z3="8.07572"
                           zFract="0.34968121"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9891"
                           xFract="0.89482672"
                           y3="1.27433"
                           yFract="0.14206197"
                           z3="8.06672"
                           zFract="0.3493906"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27794"
                           xFract="0.89431245"
                           y3="3.52711"
                           yFract="0.3932013"
                           z3="8.09581"
                           zFract="0.34328083"/>
                     <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="8.81276"
                           xFract="0.56930181"
                           y3="5.08867"
                           yFract="0.5672836"
                           z3="6.00903"
                           zFract="0.24939534"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10641"
                           xFract="0.56962512"
                           y3="7.33474"
                           yFract="0.81767489"
                           z3="6.10868"
                           zFract="0.24660977"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38824"
                           xFract="0.81718374"
                           y3="5.10804"
                           yFract="0.56944296"
                           z3="6.16761"
                           zFract="0.24940839"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67174"
                           xFract="0.81777924"
                           y3="7.33154"
                           yFract="0.81731815"
                           z3="6.31726"
                           zFract="0.24904728"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01166"
                           xFract="0.6492965"
                           y3="5.73509"
                           yFract="0.63934633"
                           z3="8.23568"
                           zFract="0.34984194"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30692"
                           xFract="0.64814893"
                           y3="8.01045"
                           yFract="0.89300286"
                           z3="8.38366"
                           zFract="0.34928155"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57237"
                           xFract="0.89568461"
                           y3="5.75565"
                           yFract="0.64163835"
                           z3="8.38795"
                           zFract="0.34959811"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8586"
                           xFract="0.89436441"
                           y3="8.0184"
                           yFract="0.89388913"
                           z3="8.41283"
                           zFract="0.34328072"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.14259"
                           xFract="0.18782192"
                           y3="2.08811"
                           yFract="0.23278195"
                           z3="9.6096"
                           zFract="0.44053335"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.74558"
                           xFract="0.18984415"
                           y3="6.58279"
                           yFract="0.7338477"
                           z3="9.92344"
                           zFract="0.44031321"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.81445"
                           xFract="0.75045496"
                           y3="1.82942"
                           yFract="0.20394326"
                           z3="9.97587"
                           zFract="0.44186865"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.39506"
                           xFract="0.75016445"
                           y3="6.32679"
                           yFract="0.70530889"
                           z3="10.28806"
                           zFract="0.4416308"/>
                     <atom elementType="H"
                           id="a69"
                           x3="6.06386"
                           xFract="0.47227254"
                           y3="2.05088"
                           yFract="0.22863156"
                           z3="8.69425"
                           zFract="0.38900779"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.33847"
                           xFract="0.47472916"
                           y3="4.22539"
                           yFract="0.47104537"
                           z3="8.82338"
                           zFract="0.38778664"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.65245"
                           xFract="0.47306328"
                           y3="6.54267"
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                  <formula concise="H4Cl4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.62034"
                           yFract="0.06915534"
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                           yFract="0.3176604"
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                           z3="7.58293"
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                           z3="7.82687"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a62" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05184"
                           xFract="0.06788438"
                           y3="0.60851"
                           yFract="0.06783654"
                           z3="5.43984"
                           zFract="0.25243485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36273"
                           xFract="0.07045504"
                           y3="2.84412"
                           yFract="0.31706175"
                           z3="5.50589"
                           zFract="0.24803278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6544"
                           xFract="0.31870107"
                           y3="0.62217"
                           yFract="0.06935935"
                           z3="5.5437"
                           zFract="0.24979928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93696"
                           xFract="0.31903245"
                           y3="2.84879"
                           yFract="0.31758236"
                           z3="5.71211"
                           zFract="0.2503202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20365"
                           xFract="0.14167786"
                           y3="1.28463"
                           yFract="0.14321022"
                           z3="7.58278"
                           zFract="0.34902084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50477"
                           xFract="0.14221403"
                           y3="3.53987"
                           yFract="0.39462378"
                           z3="7.74417"
                           zFract="0.34910941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8291"
                           xFract="0.39427128"
                           y3="1.30614"
                           yFract="0.14560814"
                           z3="7.82488"
                           zFract="0.35282406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10367"
                           xFract="0.393019"
                           y3="3.54737"
                           yFract="0.39545988"
                           z3="7.85345"
                           zFract="0.34675024"/>
                     <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="3.63085"
                           xFract="0.06814668"
                           y3="5.09314"
                           yFract="0.56778191"
                           z3="5.75471"
                           zFract="0.25234925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93946"
                           xFract="0.07044752"
                           y3="7.32964"
                           yFract="0.81710634"
                           z3="5.82198"
                           zFract="0.24800979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23221"
                           xFract="0.31914613"
                           y3="5.10142"
                           yFract="0.56870496"
                           z3="5.87226"
                           zFract="0.2503716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50994"
                           xFract="0.31891122"
                           y3="7.32983"
                           yFract="0.81712752"
                           z3="6.02167"
                           zFract="0.25000763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78659"
                           xFract="0.14219677"
                           y3="5.77148"
                           yFract="0.64340308"
                           z3="7.90066"
                           zFract="0.34906211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08424"
                           xFract="0.14230478"
                           y3="8.02839"
                           yFract="0.89500281"
                           z3="8.05648"
                           zFract="0.34889529"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40706"
                           xFract="0.39523173"
                           y3="5.77637"
                           yFract="0.64394821"
                           z3="8.14995"
                           zFract="0.35324647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68183"
                           xFract="0.39351344"
                           y3="8.02634"
                           yFract="0.89477428"
                           z3="8.1396"
                           zFract="0.34532241"/>
                     <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="6.23906"
                           xFract="0.56931846"
                           y3="0.60826"
                           yFract="0.06780867"
                           z3="5.70665"
                           zFract="0.25004747"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5241"
                           xFract="0.56907215"
                           y3="2.8496"
                           yFract="0.31767266"
                           z3="5.82044"
                           zFract="0.24796134"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80967"
                           xFract="0.81672353"
                           y3="0.62774"
                           yFract="0.06998029"
                           z3="5.85165"
                           zFract="0.2494341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0931"
                           xFract="0.81768654"
                           y3="2.8445"
                           yFract="0.31710411"
                           z3="6.00044"
                           zFract="0.2490439"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42084"
                           xFract="0.64758828"
                           y3="1.25594"
                           yFract="0.14001186"
                           z3="7.9459"
                           zFract="0.35113545"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72463"
                           xFract="0.64745073"
                           y3="3.52796"
                           yFract="0.39329605"
                           z3="8.07929"
                           zFract="0.34986811"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01604"
                           xFract="0.89801505"
                           y3="1.26381"
                           yFract="0.14088921"
                           z3="8.0612"
                           zFract="0.34907017"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29392"
                           xFract="0.89644911"
                           y3="3.51645"
                           yFract="0.39201292"
                           z3="8.10289"
                           zFract="0.34358634"/>
                     <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="8.81134"
                           xFract="0.56909958"
                           y3="5.08984"
                           yFract="0.56741403"
                           z3="6.02082"
                           zFract="0.24995338"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10725"
                           xFract="0.56977295"
                           y3="7.33354"
                           yFract="0.81754111"
                           z3="6.12329"
                           zFract="0.2472982"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39393"
                           xFract="0.81774043"
                           y3="5.10792"
                           yFract="0.56942958"
                           z3="6.16142"
                           zFract="0.24910032"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67317"
                           xFract="0.81803631"
                           y3="7.3294"
                           yFract="0.81707959"
                           z3="6.31903"
                           zFract="0.24913019"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00309"
                           xFract="0.64766344"
                           y3="5.74958"
                           yFract="0.64096167"
                           z3="8.24356"
                           zFract="0.35021401"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30135"
                           xFract="0.6475422"
                           y3="8.01168"
                           yFract="0.89313998"
                           z3="8.38942"
                           zFract="0.34956715"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59286"
                           xFract="0.89786352"
                           y3="5.75208"
                           yFract="0.64124037"
                           z3="8.3840"
                           zFract="0.34935871"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86764"
                           xFract="0.89604235"
                           y3="8.00392"
                           yFract="0.8922749"
                           z3="8.41869"
                           zFract="0.34355512"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.07118"
                           xFract="0.17870452"
                           y3="2.12799"
                           yFract="0.23722777"
                           z3="9.61023"
                           zFract="0.4407025"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.67569"
                           xFract="0.18083814"
                           y3="6.62331"
                           yFract="0.73836486"
                           z3="9.9277"
                           zFract="0.44064806"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.86499"
                           xFract="0.75701242"
                           y3="1.79931"
                           yFract="0.20058661"
                           z3="9.99624"
                           zFract="0.44273354"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.44647"
                           xFract="0.75666552"
                           y3="6.29921"
                           yFract="0.70223428"
                           z3="10.29799"
                           zFract="0.44199671"/>
                     <atom elementType="H"
                           id="a69"
                           x3="6.07064"
                           xFract="0.47273024"
                           y3="2.05444"
                           yFract="0.22902843"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a62" 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.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06633"
                           xFract="0.06963545"
                           y3="0.6022"
                           yFract="0.0671331"
                           z3="5.4174"
                           zFract="0.25134554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36755"
                           xFract="0.07085099"
                           y3="2.84538"
                           yFract="0.31720222"
                           z3="5.5009"
                           zFract="0.24778149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65274"
                           xFract="0.31778816"
                           y3="0.63572"
                           yFract="0.0708699"
                           z3="5.52169"
                           zFract="0.24874367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9268"
                           xFract="0.31779934"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="5.68672"
                           zFract="0.24914484"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21743"
                           xFract="0.14319926"
                           y3="1.28122"
                           yFract="0.14283007"
                           z3="7.58289"
                           zFract="0.34899196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51174"
                           xFract="0.1428839"
                           y3="3.53994"
                           yFract="0.39463158"
                           z3="7.7492"
                           zFract="0.34932635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81907"
                           xFract="0.39588449"
                           y3="1.25963"
                           yFract="0.14042322"
                           z3="7.82678"
                           zFract="0.35302027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11253"
                           xFract="0.39447019"
                           y3="3.53666"
                           yFract="0.39426593"
                           z3="7.84828"
                           zFract="0.3464988"/>
                     <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="3.64406"
                           xFract="0.06972904"
                           y3="5.08764"
                           yFract="0.56716877"
                           z3="5.74175"
                           zFract="0.25170926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94308"
                           xFract="0.07073969"
                           y3="7.33068"
                           yFract="0.81722228"
                           z3="5.81735"
                           zFract="0.24777931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22978"
                           xFract="0.31791501"
                           y3="5.11936"
                           yFract="0.57070491"
                           z3="5.84461"
                           zFract="0.24904497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50239"
                           xFract="0.3179465"
                           y3="7.33406"
                           yFract="0.81759908"
                           z3="5.99623"
                           zFract="0.24882286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79408"
                           xFract="0.1428847"
                           y3="5.77213"
                           yFract="0.64347554"
                           z3="7.90357"
                           zFract="0.34917662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09035"
                           xFract="0.14316306"
                           y3="8.02357"
                           yFract="0.89446548"
                           z3="8.0615"
                           zFract="0.3491224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3947"
                           xFract="0.39547744"
                           y3="5.75043"
                           yFract="0.64105643"
                           z3="8.14461"
                           zFract="0.35307368"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69132"
                           xFract="0.39472677"
                           y3="8.02101"
                           yFract="0.89418009"
                           z3="8.15674"
                           zFract="0.34611207"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24548"
                           xFract="0.57020338"
                           y3="0.6035"
                           yFract="0.06727802"
                           z3="5.71646"
                           zFract="0.25049943"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53754"
                           xFract="0.57065175"
                           y3="2.84455"
                           yFract="0.31710969"
                           z3="5.81652"
                           zFract="0.24774616"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8110"
                           xFract="0.81746238"
                           y3="0.61675"
                           yFract="0.06875513"
                           z3="5.85108"
                           zFract="0.24942174"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09792"
                           xFract="0.81767156"
                           y3="2.85316"
                           yFract="0.31806953"
                           z3="6.00599"
                           zFract="0.24927721"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42392"
                           xFract="0.64727017"
                           y3="1.26703"
                           yFract="0.14124817"
                           z3="7.94947"
                           zFract="0.35127636"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72261"
                           xFract="0.64740985"
                           y3="3.52518"
                           yFract="0.39298614"
                           z3="8.09263"
                           zFract="0.35050755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01026"
                           xFract="0.8971248"
                           y3="1.26978"
                           yFract="0.14155474"
                           z3="8.06564"
                           zFract="0.34928622"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28977"
                           xFract="0.89550819"
                           y3="3.52617"
                           yFract="0.39309651"
                           z3="8.1019"
                           zFract="0.34353541"/>
                     <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="8.82336"
                           xFract="0.57033812"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="6.03142"
                           zFract="0.25042078"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11911"
                           xFract="0.5711443"
                           y3="7.32949"
                           yFract="0.81708962"
                           z3="6.12399"
                           zFract="0.24730375"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3906"
                           xFract="0.81788333"
                           y3="5.09955"
                           yFract="0.5684965"
                           z3="6.16996"
                           zFract="0.24952656"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67408"
                           xFract="0.81765281"
                           y3="7.33789"
                           yFract="0.81802605"
                           z3="6.32714"
                           zFract="0.24949576"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99756"
                           xFract="0.64672906"
                           y3="5.75678"
                           yFract="0.64176432"
                           z3="8.25538"
                           zFract="0.35077525"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29687"
                           xFract="0.64709748"
                           y3="8.01189"
                           yFract="0.89316339"
                           z3="8.40562"
                           zFract="0.35034355"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59523"
                           xFract="0.89801376"
                           y3="5.7535"
                           yFract="0.64139867"
                           z3="8.37205"
                           zFract="0.34878606"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86482"
                           xFract="0.89564259"
                           y3="8.00621"
                           yFract="0.89253019"
                           z3="8.41938"
                           zFract="0.34359196"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.97573"
                           xFract="0.16618323"
                           y3="2.18732"
                           yFract="0.24384186"
                           z3="9.60403"
                           zFract="0.44058651"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.57622"
                           xFract="0.16809596"
                           y3="6.67962"
                           yFract="0.74464228"
                           z3="9.92275"
                           zFract="0.44060765"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.92358"
                           xFract="0.76463514"
                           y3="1.76403"
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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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                           zFract="0.2478115"/>
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                           y3="0.63174"
                           yFract="0.07042621"
                           z3="5.51641"
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                           yFract="0.31817766"
                           z3="5.67975"
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                           yFract="0.14015344"
                           z3="7.82544"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a62" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.07287"
                           xFract="0.07019656"
                           y3="0.60348"
                           yFract="0.06727579"
                           z3="5.41445"
                           zFract="0.25118544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36298"
                           xFract="0.06999831"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.50255"
                           zFract="0.24786011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6546"
                           xFract="0.31854437"
                           y3="0.62534"
                           yFract="0.06971274"
                           z3="5.50792"
                           zFract="0.24810639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93221"
                           xFract="0.3182029"
                           y3="2.85546"
                           yFract="0.31832593"
                           z3="5.66855"
                           zFract="0.24826893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22644"
                           xFract="0.14485986"
                           y3="1.2670"
                           yFract="0.14124483"
                           z3="7.56114"
                           zFract="0.3479642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5325"
                           xFract="0.14498505"
                           y3="3.53824"
                           yFract="0.39444207"
                           z3="7.74089"
                           zFract="0.34887747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83882"
                           xFract="0.39814402"
                           y3="1.25332"
                           yFract="0.13971978"
                           z3="7.82329"
                           zFract="0.35280926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1164"
                           xFract="0.39579442"
                           y3="3.51955"
                           yFract="0.39235851"
                           z3="7.84237"
                           zFract="0.34623755"/>
                     <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="3.65329"
                           xFract="0.07058349"
                           y3="5.08832"
                           yFract="0.56724458"
                           z3="5.73443"
                           zFract="0.25133636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93718"
                           xFract="0.06975456"
                           y3="7.33815"
                           yFract="0.81805504"
                           z3="5.81929"
                           zFract="0.24787533"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23002"
                           xFract="0.31816922"
                           y3="5.1152"
                           yFract="0.57024115"
                           z3="5.82017"
                           zFract="0.24789889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51261"
                           xFract="0.31857069"
                           y3="7.34061"
                           yFract="0.81832928"
                           z3="5.98474"
                           zFract="0.24824069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80109"
                           xFract="0.14441527"
                           y3="5.75677"
                           yFract="0.64176321"
                           z3="7.88785"
                           zFract="0.34844085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10751"
                           xFract="0.14477573"
                           y3="8.0244"
                           yFract="0.89455801"
                           z3="8.04928"
                           zFract="0.34849533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41507"
                           xFract="0.39738763"
                           y3="5.75149"
                           yFract="0.6411746"
                           z3="8.13747"
                           zFract="0.35267648"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69128"
                           xFract="0.39561695"
                           y3="8.00491"
                           yFract="0.89238527"
                           z3="8.17078"
                           zFract="0.34680106"/>
                     <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="6.25068"
                           xFract="0.57069437"
                           y3="0.60371"
                           yFract="0.06730143"
                           z3="5.71475"
                           zFract="0.25040345"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55089"
                           xFract="0.57195555"
                           y3="2.84431"
                           yFract="0.31708293"
                           z3="5.7988"
                           zFract="0.24687255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82143"
                           xFract="0.81878268"
                           y3="0.61113"
                           yFract="0.06812861"
                           z3="5.8604"
                           zFract="0.24984046"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10281"
                           xFract="0.81828141"
                           y3="2.85069"
                           yFract="0.31779417"
                           z3="6.01912"
                           zFract="0.2498863"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42958"
                           xFract="0.64791169"
                           y3="1.26533"
                           yFract="0.14105866"
                           z3="7.94658"
                           zFract="0.35112661"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73453"
                           xFract="0.64890416"
                           y3="3.51902"
                           yFract="0.39229943"
                           z3="8.10603"
                           zFract="0.35111525"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0212"
                           xFract="0.89822729"
                           y3="1.26897"
                           yFract="0.14146444"
                           z3="8.01984"
                           zFract="0.34709656"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2784"
                           xFract="0.8936028"
                           y3="3.54069"
                           yFract="0.39471519"
                           z3="8.10178"
                           zFract="0.34353831"/>
                     <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="8.8322"
                           xFract="0.57106491"
                           y3="5.09076"
                           yFract="0.56751659"
                           z3="6.03162"
                           zFract="0.25040086"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12552"
                           xFract="0.57166951"
                           y3="7.33119"
                           yFract="0.81727914"
                           z3="6.11874"
                           zFract="0.24703488"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39401"
                           xFract="0.81823628"
                           y3="5.09913"
                           yFract="0.56844967"
                           z3="6.18028"
                           zFract="0.25000401"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67614"
                           xFract="0.81784972"
                           y3="7.33793"
                           yFract="0.81803051"
                           z3="6.33287"
                           zFract="0.24975992"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00115"
                           xFract="0.64759586"
                           y3="5.74742"
                           yFract="0.64072087"
                           z3="8.26418"
                           zFract="0.35119544"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.31026"
                           xFract="0.64888049"
                           y3="8.00309"
                           yFract="0.89218237"
                           z3="8.42583"
                           zFract="0.3512725"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59537"
                           xFract="0.89803451"
                           y3="5.75337"
                           yFract="0.64138418"
                           z3="8.33296"
                           zFract="0.3469428"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85744"
                           xFract="0.89407902"
                           y3="8.02152"
                           yFract="0.89423694"
                           z3="8.41995"
                           zFract="0.34361456"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.85837"
                           xFract="0.15035399"
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                  <formula concise="H4Cl4Cu64">
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                     <scalar units="unit:dalton">4208.755999999997</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.06873172"
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                           yFract="0.3177663"
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                           yFract="0.39348334"
                           z3="7.73461"
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                           z3="7.81673"
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                           z3="1.74864"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" 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.19">
                  <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="1.07864"
                           xFract="0.07044001"
                           y3="0.60914"
                           yFract="0.06790677"
                           z3="5.39887"
                           zFract="0.25042475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35909"
                           xFract="0.06916637"
                           y3="2.86099"
                           yFract="0.31894241"
                           z3="5.51138"
                           zFract="0.24827396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67204"
                           xFract="0.32198443"
                           y3="0.59375"
                           yFract="0.06619109"
                           z3="5.5335"
                           zFract="0.24931492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95501"
                           xFract="0.32140641"
                           y3="2.83746"
                           yFract="0.3163193"
                           z3="5.6837"
                           zFract="0.24894752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26152"
                           xFract="0.14805983"
                           y3="1.27044"
                           yFract="0.14162832"
                           z3="7.54219"
                           zFract="0.34696375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5534"
                           xFract="0.14871737"
                           y3="3.50741"
                           yFract="0.39100515"
                           z3="7.71839"
                           zFract="0.34780779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87592"
                           xFract="0.40104335"
                           y3="1.26569"
                           yFract="0.14109879"
                           z3="7.79974"
                           zFract="0.35157118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15497"
                           xFract="0.3997349"
                           y3="3.51573"
                           yFract="0.39193266"
                           z3="7.85775"
                           zFract="0.3468578"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65581"
                           xFract="0.07051834"
                           y3="5.09388"
                           yFract="0.5678644"
                           z3="5.71382"
                           zFract="0.25034805"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93463"
                           xFract="0.06923762"
                           y3="7.34302"
                           yFract="0.81859794"
                           z3="5.8270"
                           zFract="0.24823808"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25026"
                           xFract="0.32172778"
                           y3="5.08635"
                           yFract="0.56702496"
                           z3="5.8416"
                           zFract="0.24889908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53675"
                           xFract="0.32139229"
                           y3="7.33182"
                           yFract="0.81734937"
                           z3="6.00918"
                           zFract="0.24933805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83637"
                           xFract="0.14835148"
                           y3="5.7473"
                           yFract="0.6407075"
                           z3="7.86739"
                           zFract="0.34739019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1241"
                           xFract="0.14784986"
                           y3="7.99792"
                           yFract="0.89160602"
                           z3="8.02938"
                           zFract="0.34755341"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44392"
                           xFract="0.40133089"
                           y3="5.7307"
                           yFract="0.63885693"
                           z3="8.11568"
                           zFract="0.35160057"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7182"
                           xFract="0.39859011"
                           y3="7.99823"
                           yFract="0.89164058"
                           z3="8.19797"
                           zFract="0.34801653"/>
                     <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="6.25934"
                           xFract="0.57135878"
                           y3="0.60682"
                           yFract="0.06764813"
                           z3="5.69832"
                           zFract="0.2495986"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56047"
                           xFract="0.57247733"
                           y3="2.85159"
                           yFract="0.3178945"
                           z3="5.79446"
                           zFract="0.24662812"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82923"
                           xFract="0.8188453"
                           y3="0.62358"
                           yFract="0.06951653"
                           z3="5.84577"
                           zFract="0.24910736"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10578"
                           xFract="0.81878008"
                           y3="2.84688"
                           yFract="0.31736943"
                           z3="6.00662"
                           zFract="0.24929472"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43688"
                           xFract="0.64865177"
                           y3="1.26471"
                           yFract="0.14098954"
                           z3="7.95063"
                           zFract="0.35129754"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7125"
                           xFract="0.6471317"
                           y3="3.51259"
                           yFract="0.39158261"
                           z3="8.14164"
                           zFract="0.35286856"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03086"
                           xFract="0.89894284"
                           y3="1.2729"
                           yFract="0.14190256"
                           z3="7.9805"
                           zFract="0.34520726"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29679"
                           xFract="0.8959902"
                           y3="3.52971"
                           yFract="0.39349114"
                           z3="8.13795"
                           zFract="0.34520898"/>
                     <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="8.83338"
                           xFract="0.57114288"
                           y3="5.09141"
                           yFract="0.56758905"
                           z3="6.01467"
                           zFract="0.24959719"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1262"
                           xFract="0.5712288"
                           y3="7.34031"
                           yFract="0.81829583"
                           z3="6.13094"
                           zFract="0.24759291"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40267"
                           xFract="0.81815935"
                           y3="5.11559"
                           yFract="0.57028463"
                           z3="6.15628"
                           zFract="0.24881994"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68005"
                           xFract="0.81837095"
                           y3="7.33535"
                           yFract="0.81774289"
                           z3="6.31648"
                           zFract="0.24898017"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01157"
                           xFract="0.64890686"
                           y3="5.74195"
                           yFract="0.64011108"
                           z3="8.28482"
                           zFract="0.35214767"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29445"
                           xFract="0.64791976"
                           y3="7.99287"
                           yFract="0.89104305"
                           z3="8.47131"
                           zFract="0.35347955"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59673"
                           xFract="0.89797717"
                           y3="5.75677"
                           yFract="0.64176321"
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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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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="5.50943"
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                           y3="0.60073"
                           yFract="0.06696922"
                           z3="5.52785"
                           zFract="0.24904797"/>
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                           yFract="0.31676187"
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                           yFract="0.39176432"
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                           z3="7.80494"
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                           yFract="0.3920263"
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                           z3="1.74864"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a62" 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.21">
                  <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="1.08466"
                           xFract="0.07129237"
                           y3="0.60427"
                           yFract="0.06736386"
                           z3="5.3946"
                           zFract="0.25021418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36566"
                           xFract="0.07005801"
                           y3="2.85637"
                           yFract="0.31842738"
                           z3="5.50565"
                           zFract="0.24799255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67308"
                           xFract="0.3215502"
                           y3="0.60338"
                           yFract="0.06726464"
                           z3="5.5398"
                           zFract="0.24959287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95161"
                           xFract="0.32118215"
                           y3="2.83558"
                           yFract="0.31610971"
                           z3="5.69189"
                           zFract="0.24934662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26431"
                           xFract="0.14868881"
                           y3="1.26397"
                           yFract="0.14090704"
                           z3="7.54475"
                           zFract="0.34708721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56215"
                           xFract="0.14903897"
                           y3="3.51685"
                           yFract="0.39205751"
                           z3="7.70951"
                           zFract="0.34734808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87159"
                           xFract="0.4017021"
                           y3="1.24629"
                           yFract="0.13893608"
                           z3="7.79478"
                           zFract="0.35138221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14717"
                           xFract="0.39943516"
                           y3="3.50755"
                           yFract="0.39102075"
                           z3="7.87296"
                           zFract="0.34761111"/>
                     <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="3.6596"
                           xFract="0.07114958"
                           y3="5.08911"
                           yFract="0.56733265"
                           z3="5.71396"
                           zFract="0.25035168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94218"
                           xFract="0.07027453"
                           y3="7.33749"
                           yFract="0.81798146"
                           z3="5.82229"
                           zFract="0.24800345"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25007"
                           xFract="0.32138511"
                           y3="5.09219"
                           yFract="0.567676"
                           z3="5.85045"
                           zFract="0.24930715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53043"
                           xFract="0.32113288"
                           y3="7.32549"
                           yFract="0.8166437"
                           z3="6.01555"
                           zFract="0.2496672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83711"
                           xFract="0.14865679"
                           y3="5.74309"
                           yFract="0.64023817"
                           z3="7.86526"
                           zFract="0.34729466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13311"
                           xFract="0.14853811"
                           y3="8.00121"
                           yFract="0.89197279"
                           z3="8.02718"
                           zFract="0.34741818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44567"
                           xFract="0.40153615"
                           y3="5.73005"
                           yFract="0.63878447"
                           z3="8.10967"
                           zFract="0.35131323"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71963"
                           xFract="0.39896101"
                           y3="7.99404"
                           yFract="0.89117348"
                           z3="8.21403"
                           zFract="0.34877663"/>
                     <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="6.26688"
                           xFract="0.57244748"
                           y3="0.60034"
                           yFract="0.06692575"
                           z3="5.70028"
                           zFract="0.24968008"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55893"
                           xFract="0.57247784"
                           y3="2.8489"
                           yFract="0.31759462"
                           z3="5.80692"
                           zFract="0.24722454"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8206"
                           xFract="0.81833094"
                           y3="0.61782"
                           yFract="0.06887441"
                           z3="5.84508"
                           zFract="0.24910935"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1091"
                           xFract="0.81829081"
                           y3="2.86147"
                           yFract="0.31899592"
                           z3="6.00959"
                           zFract="0.24940081"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43334"
                           xFract="0.64853559"
                           y3="1.26064"
                           yFract="0.14053582"
                           z3="7.95289"
                           zFract="0.35142111"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72111"
                           xFract="0.64805839"
                           y3="3.51089"
                           yFract="0.3913931"
                           z3="8.14163"
                           zFract="0.35284608"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03347"
                           xFract="0.89921679"
                           y3="1.27251"
                           yFract="0.14185908"
                           z3="7.99319"
                           zFract="0.3457987"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30053"
                           xFract="0.89667491"
                           y3="3.52389"
                           yFract="0.39284233"
                           z3="8.13934"
                           zFract="0.34527345"/>
                     <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="8.84105"
                           xFract="0.57217195"
                           y3="5.08623"
                           yFract="0.56701158"
                           z3="6.01574"
                           zFract="0.24963416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12945"
                           xFract="0.5717873"
                           y3="7.33591"
                           yFract="0.81780532"
                           z3="6.13833"
                           zFract="0.24793932"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39494"
                           xFract="0.81787971"
                           y3="5.10717"
                           yFract="0.56934597"
                           z3="6.16002"
                           zFract="0.24903265"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6829"
                           xFract="0.81799451"
                           y3="7.34709"
                           yFract="0.81905166"
                           z3="6.32505"
                           zFract="0.24935641"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00584"
                           xFract="0.64840183"
                           y3="5.74107"
                           yFract="0.64001298"
                           z3="8.28526"
                           zFract="0.35218642"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29265"
                           xFract="0.64738703"
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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="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31551887"
                           z3="5.70235"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <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"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a70" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" 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.23">
                  <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="1.09184"
                           xFract="0.07219632"
                           y3="0.60049"
                           yFract="0.06694247"
                           z3="5.38655"
                           zFract="0.24982022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37454"
                           xFract="0.07128456"
                           y3="2.84974"
                           yFract="0.31768827"
                           z3="5.49792"
                           zFract="0.24761353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68051"
                           xFract="0.32212292"
                           y3="0.6060"
                           yFract="0.06755672"
                           z3="5.55207"
                           zFract="0.25014558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95751"
                           xFract="0.32216451"
                           y3="2.82816"
                           yFract="0.31528253"
                           z3="5.7048"
                           zFract="0.24995069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27904"
                           xFract="0.15074906"
                           y3="1.25251"
                           yFract="0.13962949"
                           z3="7.54572"
                           zFract="0.34710958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58244"
                           xFract="0.15081926"
                           y3="3.52011"
                           yFract="0.39242094"
                           z3="7.69297"
                           zFract="0.34650424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87913"
                           xFract="0.40337942"
                           y3="1.22921"
                           yFract="0.13703201"
                           z3="7.78089"
                           zFract="0.35073407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14119"
                           xFract="0.39974282"
                           y3="3.4916"
                           yFract="0.38924265"
                           z3="7.90798"
                           zFract="0.34930618"/>
                     <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="3.66454"
                           xFract="0.07181035"
                           y3="5.08581"
                           yFract="0.56696476"
                           z3="5.70496"
                           zFract="0.24991859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9531"
                           xFract="0.07171438"
                           y3="7.33057"
                           yFract="0.81721002"
                           z3="5.81607"
                           zFract="0.24769023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25628"
                           xFract="0.32211423"
                           y3="5.08987"
                           yFract="0.56741737"
                           z3="5.86623"
                           zFract="0.25003713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53278"
                           xFract="0.32195533"
                           y3="7.31477"
                           yFract="0.81544864"
                           z3="6.02825"
                           zFract="0.25027712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85106"
                           xFract="0.15057335"
                           y3="5.73286"
                           yFract="0.63909773"
                           z3="7.85792"
                           zFract="0.34692541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15497"
                           xFract="0.15066119"
                           y3="8.00103"
                           yFract="0.89195272"
                           z3="8.01933"
                           zFract="0.34698528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4577"
                           xFract="0.40312217"
                           y3="5.72243"
                           yFract="0.63793499"
                           z3="8.0944"
                           zFract="0.35057127"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71899"
                           xFract="0.39964993"
                           y3="7.98052"
                           yFract="0.88966627"
                           z3="8.24856"
                           zFract="0.35042913"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.27948"
                           xFract="0.57416301"
                           y3="0.59138"
                           yFract="0.06592689"
                           z3="5.69866"
                           zFract="0.2495823"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55902"
                           xFract="0.57264981"
                           y3="2.84596"
                           yFract="0.31726687"
                           z3="5.8272"
                           zFract="0.24818538"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81807"
                           xFract="0.81840402"
                           y3="0.6121"
                           yFract="0.06823675"
                           z3="5.84871"
                           zFract="0.24929736"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11746"
                           xFract="0.8182865"
                           y3="2.8761"
                           yFract="0.32062687"
                           z3="6.01725"
                           zFract="0.24971342"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4306"
                           xFract="0.64882771"
                           y3="1.25061"
                           yFract="0.13941767"
                           z3="7.95882"
                           zFract="0.35172536"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73106"
                           xFract="0.6492401"
                           y3="3.50693"
                           yFract="0.39095164"
                           z3="8.15125"
                           zFract="0.35327756"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04808"
                           xFract="0.90096335"
                           y3="1.26649"
                           yFract="0.14118797"
                           z3="7.98846"
                           zFract="0.34554358"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31781"
                           xFract="0.89903886"
                           y3="3.5114"
                           yFract="0.39144995"
                           z3="8.15415"
                           zFract="0.34594273"/>
                     <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="8.85306"
                           xFract="0.57375382"
                           y3="5.07865"
                           yFract="0.56616657"
                           z3="6.01344"
                           zFract="0.24950372"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13479"
                           xFract="0.57260058"
                           y3="7.33056"
                           yFract="0.8172089"
                           z3="6.15403"
                           zFract="0.24867309"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39179"
                           xFract="0.81809221"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="6.16858"
                           zFract="0.24946089"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69066"
                           xFract="0.81808825"
                           y3="7.35891"
                           yFract="0.82036935"
                           z3="6.34001"
                           zFract="0.25001963"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           zFract="0.25022153"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a37" order="S"/>
                     <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"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09403"
                           xFract="0.07251853"
                           y3="0.5985"
                           yFract="0.06672062"
                           z3="5.38244"
                           zFract="0.24962344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38905"
                           xFract="0.07357455"
                           y3="2.83376"
                           yFract="0.31590682"
                           z3="5.48107"
                           zFract="0.24680388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69224"
                           xFract="0.3232096"
                           y3="0.60685"
                           yFract="0.06765148"
                           z3="5.55766"
                           zFract="0.25037388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97478"
                           xFract="0.32429482"
                           y3="2.81986"
                           yFract="0.31435725"
                           z3="5.71438"
                           zFract="0.25036641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29931"
                           xFract="0.15407396"
                           y3="1.22792"
                           yFract="0.1368882"
                           z3="7.55528"
                           zFract="0.34754291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61444"
                           xFract="0.1537215"
                           y3="3.52355"
                           yFract="0.39280443"
                           z3="7.67739"
                           zFract="0.34567157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89489"
                           xFract="0.405326"
                           y3="1.22159"
                           yFract="0.13618253"
                           z3="7.7626"
                           zFract="0.34983896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11523"
                           xFract="0.39892045"
                           y3="3.46122"
                           yFract="0.3858559"
                           z3="7.9790"
                           zFract="0.35278039"/>
                     <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="3.66844"
                           xFract="0.07220678"
                           y3="5.08546"
                           yFract="0.56692575"
                           z3="5.68542"
                           zFract="0.24898662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.97109"
                           xFract="0.07408088"
                           y3="7.31927"
                           yFract="0.8159503"
                           z3="5.80241"
                           zFract="0.24701313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26535"
                           xFract="0.3233908"
                           y3="5.08267"
                           yFract="0.56661472"
                           z3="5.87978"
                           zFract="0.25066186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54546"
                           xFract="0.32387907"
                           y3="7.3022"
                           yFract="0.81404734"
                           z3="6.03618"
                           zFract="0.25063542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.87532"
                           xFract="0.15390133"
                           y3="5.71516"
                           yFract="0.63712454"
                           z3="7.8528"
                           zFract="0.34664356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.19556"
                           xFract="0.15412168"
                           y3="8.00937"
                           yFract="0.89288246"
                           z3="8.01197"
                           zFract="0.34650721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.47591"
                           xFract="0.40550438"
                           y3="5.71123"
                           yFract="0.63668642"
                           z3="8.07307"
                           zFract="0.34953173"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69032"
                           xFract="0.39870275"
                           y3="7.94767"
                           yFract="0.88600416"
                           z3="8.30535"
                           zFract="0.35324434"/>
                     <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="6.29521"
                           xFract="0.57648652"
                           y3="0.57692"
                           yFract="0.06431489"
                           z3="5.69828"
                           zFract="0.24954314"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55734"
                           xFract="0.57291444"
                           y3="2.83827"
                           yFract="0.31640959"
                           z3="5.86574"
                           zFract="0.25002022"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83269"
                           xFract="0.82046419"
                           y3="0.60045"
                           yFract="0.06693801"
                           z3="5.87681"
                           zFract="0.25059953"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13608"
                           xFract="0.81961827"
                           y3="2.88453"
                           yFract="0.32156665"
                           z3="6.04647"
                           zFract="0.25102332"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42675"
                           xFract="0.64980329"
                           y3="1.22634"
                           yFract="0.13671206"
                           z3="7.97086"
                           zFract="0.35234468"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75668"
                           xFract="0.65196154"
                           y3="3.50252"
                           yFract="0.39046001"
                           z3="8.16099"
                           zFract="0.35367024"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.08841"
                           xFract="0.906264"
                           y3="1.24124"
                           yFract="0.13837311"
                           z3="7.95574"
                           zFract="0.34392665"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35771"
                           xFract="0.90398585"
                           y3="3.49177"
                           yFract="0.3892616"
                           z3="8.17882"
                           zFract="0.34702356"/>
                     <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="8.8719"
                           xFract="0.57622802"
                           y3="5.06689"
                           yFract="0.56485557"
                           z3="6.01394"
                           zFract="0.24949257"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14366"
                           xFract="0.57415269"
                           y3="7.31805"
                           yFract="0.81581429"
                           z3="6.17966"
                           zFract="0.24987684"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="a46 a61" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09351"
                           xFract="0.07235998"
                           y3="0.60045"
                           yFract="0.06693801"
                           z3="5.38156"
                           zFract="0.2495802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38311"
                           xFract="0.07268162"
                           y3="2.8395"
                           yFract="0.31654671"
                           z3="5.49279"
                           zFract="0.24736403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68616"
                           xFract="0.32317274"
                           y3="0.59693"
                           yFract="0.0665456"
                           z3="5.54727"
                           zFract="0.24991811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97313"
                           xFract="0.32371106"
                           y3="2.8275"
                           yFract="0.31520896"
                           z3="5.69911"
                           zFract="0.24963844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29605"
                           xFract="0.15322685"
                           y3="1.2375"
                           yFract="0.13795618"
                           z3="7.55342"
                           zFract="0.34744862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59517"
                           xFract="0.15240464"
                           y3="3.51372"
                           yFract="0.39170858"
                           z3="7.69086"
                           zFract="0.34637869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88518"
                           xFract="0.40390149"
                           y3="1.23034"
                           yFract="0.13715798"
                           z3="7.77351"
                           zFract="0.35036676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13092"
                           xFract="0.39883449"
                           y3="3.49008"
                           yFract="0.3890732"
                           z3="7.95064"
                           zFract="0.35134976"/>
                     <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="3.66476"
                           xFract="0.07168502"
                           y3="5.08845"
                           yFract="0.56725907"
                           z3="5.69194"
                           zFract="0.24929966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.96203"
                           xFract="0.07282915"
                           y3="7.32604"
                           yFract="0.81670502"
                           z3="5.81171"
                           zFract="0.24746645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26147"
                           xFract="0.32324176"
                           y3="5.0786"
                           yFract="0.56616099"
                           z3="5.86384"
                           zFract="0.24992829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54839"
                           xFract="0.32353535"
                           y3="7.31349"
                           yFract="0.81530594"
                           z3="6.02038"
                           zFract="0.24986315"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.87112"
                           xFract="0.15303388"
                           y3="5.72347"
                           yFract="0.63805093"
                           z3="7.85869"
                           zFract="0.34691951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1732"
                           xFract="0.15253001"
                           y3="7.99911"
                           yFract="0.89173868"
                           z3="8.01999"
                           zFract="0.34696701"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.46342"
                           xFract="0.40417099"
                           y3="5.7135"
                           yFract="0.63693948"
                           z3="8.08783"
                           zFract="0.35025991"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7073"
                           xFract="0.39888421"
                           y3="7.97396"
                           yFract="0.88893497"
                           z3="8.28001"
                           zFract="0.35195667"/>
                     <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="6.28425"
                           xFract="0.57501337"
                           y3="0.58437"
                           yFract="0.06514541"
                           z3="5.69916"
                           zFract="0.24960382"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56199"
                           xFract="0.57329563"
                           y3="2.8395"
                           yFract="0.31654671"
                           z3="5.84645"
                           zFract="0.24909523"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83685"
                           xFract="0.82056478"
                           y3="0.60588"
                           yFract="0.06754334"
                           z3="5.87155"
                           zFract="0.25033045"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12909"
                           xFract="0.81991327"
                           y3="2.86705"
                           yFract="0.31961798"
                           z3="6.0361"
                           zFract="0.25058374"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44018"
                           xFract="0.65061782"
                           y3="1.23505"
                           yFract="0.13768305"
                           z3="7.9711"
                           zFract="0.3523027"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74272"
                           xFract="0.6507637"
                           y3="3.49979"
                           yFract="0.39015567"
                           z3="8.1576"
                           zFract="0.35355524"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06304"
                           xFract="0.90328518"
                           y3="1.25072"
                           yFract="0.13942994"
                           z3="7.98168"
                           zFract="0.34520708"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.34664"
                           xFract="0.90252428"
                           y3="3.49882"
                           yFract="0.39004753"
                           z3="8.17669"
                           zFract="0.3469433"/>
                     <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"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <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 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" 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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09521"
                           xFract="0.07257206"
                           y3="0.59959"
                           yFract="0.06684214"
                           z3="5.38425"
                           zFract="0.24970356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38415"
                           xFract="0.07277993"
                           y3="2.83954"
                           yFract="0.31655117"
                           z3="5.49904"
                           zFract="0.24765565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68522"
                           xFract="0.32328679"
                           y3="0.59324"
                           yFract="0.06613424"
                           z3="5.54293"
                           zFract="0.24972236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97231"
                           xFract="0.3234752"
                           y3="2.83032"
                           yFract="0.31552333"
                           z3="5.69451"
                           zFract="0.24941921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29805"
                           xFract="0.15358233"
                           y3="1.23458"
                           yFract="0.13763065"
                           z3="7.54891"
                           zFract="0.34723508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59691"
                           xFract="0.15283939"
                           y3="3.50892"
                           yFract="0.39117348"
                           z3="7.69139"
                           zFract="0.34640668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88519"
                           xFract="0.40358982"
                           y3="1.23597"
                           yFract="0.13778561"
                           z3="7.77604"
                           zFract="0.35047662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13369"
                           xFract="0.39880738"
                           y3="3.49539"
                           yFract="0.38966516"
                           z3="7.94343"
                           zFract="0.35099295"/>
                     <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="3.66595"
                           xFract="0.07185003"
                           y3="5.08755"
                           yFract="0.56715874"
                           z3="5.69728"
                           zFract="0.24954951"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.96228"
                           xFract="0.07279945"
                           y3="7.32701"
                           yFract="0.81681315"
                           z3="5.81661"
                           zFract="0.24769515"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26085"
                           xFract="0.32319959"
                           y3="5.07828"
                           yFract="0.56612532"
                           z3="5.85639"
                           zFract="0.24957934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54949"
                           xFract="0.32347397"
                           y3="7.31651"
                           yFract="0.81564261"
                           z3="6.01509"
                           zFract="0.24960551"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.87313"
                           xFract="0.15337366"
                           y3="5.72085"
                           yFract="0.63775886"
                           z3="7.85666"
                           zFract="0.34682238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.17363"
                           xFract="0.15292142"
                           y3="7.99281"
                           yFract="0.89103636"
                           z3="8.01888"
                           zFract="0.34692395"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.46358"
                           xFract="0.40370666"
                           y3="5.72214"
                           yFract="0.63790266"
                           z3="8.09133"
                           zFract="0.35041004"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71366"
                           xFract="0.39916358"
                           y3="7.9800"
                           yFract="0.8896083"
                           z3="8.27339"
                           zFract="0.3516161"/>
                     <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="6.28496"
                           xFract="0.57509922"
                           y3="0.58406"
                           yFract="0.06511086"
                           z3="5.70273"
                           zFract="0.24977061"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56712"
                           xFract="0.573967"
                           y3="2.83634"
                           yFract="0.31619444"
                           z3="5.84089"
                           zFract="0.24882356"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83782"
                           xFract="0.82085513"
                           y3="0.60234"
                           yFract="0.06714871"
                           z3="5.87152"
                           zFract="0.25033215"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1301"
                           xFract="0.82036019"
                           y3="2.86076"
                           yFract="0.31891677"
                           z3="6.03605"
                           zFract="0.25058898"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44202"
                           xFract="0.65072182"
                           y3="1.23638"
                           yFract="0.13783132"
                           z3="7.97358"
                           zFract="0.3524121"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74018"
                           xFract="0.65049374"
                           y3="3.50023"
                           yFract="0.39020472"
                           z3="8.15387"
                           zFract="0.35338597"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06074"
                           xFract="0.90303897"
                           y3="1.25115"
                           yFract="0.13947787"
                           z3="7.99506"
                           zFract="0.34584386"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33955"
                           xFract="0.90177285"
                           y3="3.50001"
                           yFract="0.3901802"
                           z3="8.17779"
                           zFract="0.34701364"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
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                           xFract="0.74343343"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 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"/>
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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 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.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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09158"
                           xFract="0.07220118"
                           y3="0.59995"
                           yFract="0.06688227"
                           z3="5.3924"
                           zFract="0.2500977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3843"
                           xFract="0.07273945"
                           y3="2.84053"
                           yFract="0.31666154"
                           z3="5.50628"
                           zFract="0.24799492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68769"
                           xFract="0.32347946"
                           y3="0.59407"
                           yFract="0.06622677"
                           z3="5.53657"
                           zFract="0.24941397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96983"
                           xFract="0.32322381"
                           y3="2.83053"
                           yFract="0.31554674"
                           z3="5.68937"
                           zFract="0.24918366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29595"
                           xFract="0.15321551"
                           y3="1.23753"
                           yFract="0.13795952"
                           z3="7.54591"
                           zFract="0.34709476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59365"
                           xFract="0.15301849"
                           y3="3.50002"
                           yFract="0.39018131"
                           z3="7.6990"
                           zFract="0.34678976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8791"
                           xFract="0.40260131"
                           y3="1.24317"
                           yFract="0.13858827"
                           z3="7.77631"
                           zFract="0.3504949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14201"
                           xFract="0.39929899"
                           y3="3.50102"
                           yFract="0.39029279"
                           z3="7.92287"
                           zFract="0.34999014"/>
                     <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="3.66635"
                           xFract="0.07194922"
                           y3="5.08646"
                           yFract="0.56703723"
                           z3="5.70624"
                           zFract="0.24997263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.96183"
                           xFract="0.07271486"
                           y3="7.32775"
                           yFract="0.81689565"
                           z3="5.82203"
                           zFract="0.24795076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26413"
                           xFract="0.32330175"
                           y3="5.08215"
                           yFract="0.56655675"
                           z3="5.84831"
                           zFract="0.24918245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5480"
                           xFract="0.32329218"
                           y3="7.31719"
                           yFract="0.81571842"
                           z3="6.00963"
                           zFract="0.24935123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.87299"
                           xFract="0.15326295"
                           y3="5.7226"
                           yFract="0.63795395"
                           z3="7.85825"
                           zFract="0.34689482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.17096"
                           xFract="0.15313923"
                           y3="7.98424"
                           yFract="0.89008098"
                           z3="8.02034"
                           zFract="0.34701481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45501"
                           xFract="0.40252563"
                           y3="5.72849"
                           yFract="0.63861056"
                           z3="8.09278"
                           zFract="0.35049253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7183"
                           xFract="0.39930391"
                           y3="7.98555"
                           yFract="0.89022702"
                           z3="8.2505"
                           zFract="0.35051419"/>
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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="6.28617"
                           xFract="0.57518508"
                           y3="0.58462"
                           yFract="0.06517328"
                           z3="5.70822"
                           zFract="0.25002504"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.57135"
                           xFract="0.57456525"
                           y3="2.83293"
                           yFract="0.31581429"
                           z3="5.8295"
                           zFract="0.24828001"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83821"
                           xFract="0.82116659"
                           y3="0.59741"
                           yFract="0.06659911"
                           z3="5.87146"
                           zFract="0.25033643"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13133"
                           xFract="0.82100774"
                           y3="2.85124"
                           yFract="0.31785549"
                           z3="6.03457"
                           zFract="0.25053154"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43893"
                           xFract="0.65012326"
                           y3="1.24178"
                           yFract="0.13843331"
                           z3="7.9728"
                           zFract="0.35237522"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73178"
                           xFract="0.64920808"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="8.14204"
                           zFract="0.35283818"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06193"
                           xFract="0.90321009"
                           y3="1.25014"
                           yFract="0.13936528"
                           z3="8.00948"
                           zFract="0.34652201"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32461"
                           xFract="0.90011266"
                           y3="3.5039"
                           yFract="0.39061385"
                           z3="8.17639"
                           zFract="0.34698424"/>
                     <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"
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                     <bond atomRefs2="a48 a59" 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"/>
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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>
               </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>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08768"
                           xFract="0.07187972"
                           y3="0.59895"
                           yFract="0.06677079"
                           z3="5.39748"
                           zFract="0.25035014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3838"
                           xFract="0.07265724"
                           y3="2.84114"
                           yFract="0.31672954"
                           z3="5.50531"
                           zFract="0.24794961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68857"
                           xFract="0.32323634"
                           y3="0.59998"
                           yFract="0.06688561"
                           z3="5.53214"
                           zFract="0.24919269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9679"
                           xFract="0.32300226"
                           y3="2.83116"
                           yFract="0.31561697"
                           z3="5.68938"
                           zFract="0.24918865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28853"
                           xFract="0.15220839"
                           y3="1.24275"
                           yFract="0.13854144"
                           z3="7.54964"
                           zFract="0.34728332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58858"
                           xFract="0.1525445"
                           y3="3.49973"
                           yFract="0.39014898"
                           z3="7.71112"
                           zFract="0.34737632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87084"
                           xFract="0.40166681"
                           y3="1.24562"
                           yFract="0.13886139"
                           z3="7.77324"
                           zFract="0.35036989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13926"
                           xFract="0.39895819"
                           y3="3.50237"
                           yFract="0.39044329"
                           z3="7.89985"
                           zFract="0.34891044"/>
                     <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="3.66502"
                           xFract="0.07191673"
                           y3="5.08473"
                           yFract="0.56684437"
                           z3="5.71479"
                           zFract="0.25038249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.96066"
                           xFract="0.07270616"
                           y3="7.32587"
                           yFract="0.81668606"
                           z3="5.8212"
                           zFract="0.24791814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26624"
                           xFract="0.32327748"
                           y3="5.08626"
                           yFract="0.56701493"
                           z3="5.84705"
                           zFract="0.24911009"/>
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                           id="a28"
                           x3="7.54526"
                           xFract="0.32303287"
                           y3="7.31709"
                           yFract="0.81570727"
                           z3="6.00743"
                           zFract="0.24925558"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86558"
                           xFract="0.15230455"
                           y3="5.72696"
                           yFract="0.63844"
                           z3="7.86559"
                           zFract="0.347255"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.16606"
                           xFract="0.15266612"
                           y3="7.98423"
                           yFract="0.89007986"
                           z3="8.0268"
                           zFract="0.34733355"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44713"
                           xFract="0.40150791"
                           y3="5.7331"
                           yFract="0.63912448"
                           z3="8.09042"
                           zFract="0.3503963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71239"
                           xFract="0.39864044"
                           y3="7.98721"
                           yFract="0.89041207"
                           z3="8.22259"
                           zFract="0.34921252"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.28822"
                           xFract="0.57540379"
                           y3="0.58425"
                           yFract="0.06513204"
                           z3="5.70738"
                           zFract="0.24998013"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56915"
                           xFract="0.57440923"
                           y3="2.83191"
                           yFract="0.31570058"
                           z3="5.82049"
                           zFract="0.24786324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83811"
                           xFract="0.821248"
                           y3="0.59577"
                           yFract="0.06641628"
                           z3="5.87549"
                           zFract="0.25052947"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13072"
                           xFract="0.82122921"
                           y3="2.84619"
                           yFract="0.31729251"
                           z3="6.03427"
                           zFract="0.25052759"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43621"
                           xFract="0.64945885"
                           y3="1.24901"
                           yFract="0.13923931"
                           z3="7.96947"
                           zFract="0.35221399"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73031"
                           xFract="0.64881998"
                           y3="3.51319"
                           yFract="0.3916495"
                           z3="8.12762"
                           zFract="0.35215513"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.05498"
                           xFract="0.90252217"
                           y3="1.25043"
                           yFract="0.13939761"
                           z3="8.02404"
                           zFract="0.34722808"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31482"
                           xFract="0.89896363"
                           y3="3.50755"
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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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="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.35">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           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="1.08636"
                           xFract="0.07182265"
                           y3="0.59768"
                           yFract="0.06662921"
                           z3="5.40118"
                           zFract="0.25053053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38281"
                           xFract="0.07258265"
                           y3="2.84076"
                           yFract="0.31668718"
                           z3="5.50477"
                           zFract="0.24792764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68297"
                           xFract="0.32249177"
                           y3="0.60364"
                           yFract="0.06729363"
                           z3="5.53095"
                           zFract="0.24914663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9635"
                           xFract="0.32237925"
                           y3="2.83472"
                           yFract="0.31601384"
                           z3="5.68938"
                           zFract="0.2491954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28029"
                           xFract="0.15139188"
                           y3="1.24311"
                           yFract="0.13858158"
                           z3="7.55099"
                           zFract="0.34737015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5830"
                           xFract="0.15153977"
                           y3="3.50811"
                           yFract="0.39108318"
                           z3="7.71581"
                           zFract="0.34759956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86944"
                           xFract="0.40134933"
                           y3="1.2489"
                           yFract="0.13922704"
                           z3="7.7680"
                           zFract="0.35012139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1326"
                           xFract="0.39769579"
                           y3="3.51351"
                           yFract="0.39168517"
                           z3="7.89028"
                           zFract="0.34845983"/>
                     <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="3.66421"
                           xFract="0.07197614"
                           y3="5.08225"
                           yFract="0.5665679"
                           z3="5.71956"
                           zFract="0.25061387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95897"
                           xFract="0.0726322"
                           y3="7.32426"
                           yFract="0.81650658"
                           z3="5.82111"
                           zFract="0.24792146"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26093"
                           xFract="0.32265535"
                           y3="5.08822"
                           yFract="0.56723343"
                           z3="5.84875"
                           zFract="0.24920229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54101"
                           xFract="0.32249322"
                           y3="7.31941"
                           yFract="0.81596591"
                           z3="6.00432"
                           zFract="0.24911733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85715"
                           xFract="0.15145746"
                           y3="5.72754"
                           yFract="0.63850466"
                           z3="7.87003"
                           zFract="0.3474877"/>
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                           id="a30"
                           x3="6.1586"
                           xFract="0.1514369"
                           y3="7.99338"
                           yFract="0.8910999"
                           z3="8.02903"
                           zFract="0.34744494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44596"
                           xFract="0.40131096"
                           y3="5.73461"
                           yFract="0.63929282"
                           z3="8.08507"
                           zFract="0.3501449"/>
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                           id="a32"
                           x3="8.70878"
                           xFract="0.3976029"
                           y3="7.99961"
                           yFract="0.89179442"
                           z3="8.20697"
                           zFract="0.34846575"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="6.28831"
                           xFract="0.57545581"
                           y3="0.58347"
                           yFract="0.06504508"
                           z3="5.70028"
                           zFract="0.24964641"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56712"
                           xFract="0.57415914"
                           y3="2.83288"
                           yFract="0.31580872"
                           z3="5.81725"
                           zFract="0.24771472"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83753"
                           xFract="0.82114751"
                           y3="0.59657"
                           yFract="0.06650547"
                           z3="5.87835"
                           zFract="0.25066466"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12911"
                           xFract="0.82112356"
                           y3="2.84529"
                           yFract="0.31719218"
                           z3="6.03419"
                           zFract="0.25052997"/>
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                           yFract="0.41843362"
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                           zFract="0.15000424"/>
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.53092"
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                           zFract="0.15000403"/>
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                           xFract="0.49343285"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56652999"
                           z3="5.71993"
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                           xFract="0.07261499"
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                           yFract="0.81648875"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a71" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <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.37">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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="1.08239"
                           xFract="0.07131616"
                           y3="0.59989"
                           yFract="0.06687558"
                           z3="5.40142"
                           zFract="0.25054961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38021"
                           xFract="0.07234243"
                           y3="2.84056"
                           yFract="0.31666488"
                           z3="5.50615"
                           zFract="0.24800054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67814"
                           xFract="0.32188661"
                           y3="0.60613"
                           yFract="0.06757121"
                           z3="5.52838"
                           zFract="0.24903523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9594"
                           xFract="0.32191629"
                           y3="2.83592"
                           yFract="0.31614762"
                           z3="5.68718"
                           zFract="0.2491015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27527"
                           xFract="0.15065951"
                           y3="1.24756"
                           yFract="0.13907766"
                           z3="7.5525"
                           zFract="0.3474484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57605"
                           xFract="0.15067581"
                           y3="3.51157"
                           yFract="0.3914689"
                           z3="7.71602"
                           zFract="0.34762374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86886"
                           xFract="0.40061079"
                           y3="1.26119"
                           yFract="0.14059713"
                           z3="7.75716"
                           zFract="0.34959144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12497"
                           xFract="0.39662283"
                           y3="3.51955"
                           yFract="0.39235851"
                           z3="7.88991"
                           zFract="0.34845431"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.66067"
                           xFract="0.07155343"
                           y3="5.0837"
                           yFract="0.56672954"
                           z3="5.71804"
                           zFract="0.25055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95648"
                           xFract="0.07236319"
                           y3="7.32477"
                           yFract="0.81656344"
                           z3="5.82245"
                           zFract="0.24799098"/>
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                           id="a27"
                           x3="6.2552"
                           xFract="0.32197485"
                           y3="5.0905"
                           yFract="0.5674876"
                           z3="5.84688"
                           zFract="0.24912685"/>
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                           id="a28"
                           x3="7.5363"
                           xFract="0.3219674"
                           y3="7.32068"
                           yFract="0.81610748"
                           z3="6.00206"
                           zFract="0.24902224"/>
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                           id="a29"
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                           xFract="0.15076361"
                           y3="5.73248"
                           yFract="0.63905537"
                           z3="7.87281"
                           zFract="0.34762305"/>
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                           x3="6.15219"
                           xFract="0.15057794"
                           y3="7.99769"
                           yFract="0.89158038"
                           z3="8.02866"
                           zFract="0.34743879"/>
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                           x3="7.44517"
                           xFract="0.4007276"
                           y3="5.74374"
                           yFract="0.64031063"
                           z3="8.07396"
                           zFract="0.3496081"/>
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                           x3="8.7011"
                           xFract="0.39659729"
                           y3="8.00435"
                           yFract="0.89232284"
                           z3="8.2014"
                           zFract="0.34821738"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.28458"
                           xFract="0.5749853"
                           y3="0.58545"
                           yFract="0.06526581"
                           z3="5.69324"
                           zFract="0.24932194"/>
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                           yFract="0.31600715"
                           z3="5.81869"
                           zFract="0.24778636"/>
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                           z3="5.8774"
                           zFract="0.25062156"/>
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                     <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>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08155"
                           xFract="0.07120609"
                           y3="0.60041"
                           yFract="0.06693355"
                           z3="5.40134"
                           zFract="0.25054739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37966"
                           xFract="0.07229037"
                           y3="2.84054"
                           yFract="0.31666265"
                           z3="5.50644"
                           zFract="0.24801584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67728"
                           xFract="0.32177627"
                           y3="0.60662"
                           yFract="0.06762584"
                           z3="5.5278"
                           zFract="0.24900955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95864"
                           xFract="0.32183505"
                           y3="2.83606"
                           yFract="0.31616322"
                           z3="5.68672"
                           zFract="0.24908177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27439"
                           xFract="0.1505167"
                           y3="1.2486"
                           yFract="0.1391936"
                           z3="7.55284"
                           zFract="0.34746523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5747"
                           xFract="0.15051977"
                           y3="3.51203"
                           yFract="0.39152018"
                           z3="7.7160"
                           zFract="0.34762592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86869"
                           xFract="0.40044775"
                           y3="1.26383"
                           yFract="0.14089144"
                           z3="7.75492"
                           zFract="0.3494819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12342"
                           xFract="0.39642635"
                           y3="3.52039"
                           yFract="0.39245215"
                           z3="7.88995"
                           zFract="0.34845927"/>
                     <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="3.65989"
                           xFract="0.07145582"
                           y3="5.0841"
                           yFract="0.56677413"
                           z3="5.71762"
                           zFract="0.25053178"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95597"
                           xFract="0.07230556"
                           y3="7.32492"
                           yFract="0.81658016"
                           z3="5.82272"
                           zFract="0.24800493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25414"
                           xFract="0.32184629"
                           y3="5.09097"
                           yFract="0.56754"
                           z3="5.84639"
                           zFract="0.24910602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53539"
                           xFract="0.32186889"
                           y3="7.32087"
                           yFract="0.81612867"
                           z3="6.00168"
                           zFract="0.24900664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85207"
                           xFract="0.15062933"
                           y3="5.73361"
                           yFract="0.63918134"
                           z3="7.87334"
                           zFract="0.34764829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15103"
                           xFract="0.15043249"
                           y3="7.99829"
                           yFract="0.89164727"
                           z3="8.02857"
                           zFract="0.34743689"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4450"
                           xFract="0.40059344"
                           y3="5.74586"
                           yFract="0.64054696"
                           z3="8.07167"
                           zFract="0.34949708"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69942"
                           xFract="0.39640658"
                           y3="8.00486"
                           yFract="0.89237969"
                           z3="8.20048"
                           zFract="0.34817799"/>
                     <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="6.28378"
                           xFract="0.57488242"
                           y3="0.58591"
                           yFract="0.06531709"
                           z3="5.69193"
                           zFract="0.24926171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56431"
                           xFract="0.57376923"
                           y3="2.83501"
                           yFract="0.31604617"
                           z3="5.81905"
                           zFract="0.24780414"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83625"
                           xFract="0.82097213"
                           y3="0.5975"
                           yFract="0.06660914"
                           z3="5.87711"
                           zFract="0.25060833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12893"
                           xFract="0.82102231"
                           y3="2.8468"
                           yFract="0.31736052"
                           z3="6.03447"
                           zFract="0.25054117"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42402"
                           xFract="0.64796509"
                           y3="1.25469"
                           yFract="0.13987251"
                           z3="7.95938"
                           zFract="0.35176394"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72837"
                           xFract="0.64835369"
                           y3="3.51821"
                           yFract="0.39220913"
                           z3="8.11434"
                           zFract="0.35152619"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03856"
                           xFract="0.90055788"
                           y3="1.25722"
                           yFract="0.14015456"
                           z3="8.02755"
                           zFract="0.34742961"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31814"
                           xFract="0.89933731"
                           y3="3.5066"
                           yFract="0.39091485"
                           z3="8.17754"
                           zFract="0.34705262"/>
                     <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="8.86057"
                           xFract="0.57487237"
                           y3="5.07158"
                           yFract="0.56537841"
                           z3="6.00899"
                           zFract="0.24928404"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.14107"
                           xFract="0.57378127"
                           y3="7.32023"
                           yFract="0.81605732"
                           z3="6.13355"
                           zFract="0.2477066"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4134"
                           xFract="0.82105353"
                           y3="5.08215"
                           yFract="0.56655675"
                           z3="6.19254"
                           zFract="0.25055447"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70654"
                           xFract="0.82108764"
                           y3="7.33254"
                           yFract="0.81742963"
                           z3="6.34998"
                           zFract="0.25048793"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.0010"
                           xFract="0.64792176"
                           y3="5.74129"
                           yFract="0.6400375"
                           z3="8.27359"
                           zFract="0.35164979"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30411"
                           xFract="0.64821215"
                           y3="8.00442"
                           yFract="0.89233064"
                           z3="8.42923"
                           zFract="0.35144833"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.61499"
                           xFract="0.90054524"
                           y3="5.74231"
                           yFract="0.64015121"
                           z3="8.34617"
                           zFract="0.3475275"/>
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                           id="a64"
                           x3="13.89225"
                           xFract="0.89910651"
                           y3="7.99158"
                           yFract="0.89089924"
                           z3="8.49426"
                           zFract="0.34706781"/>
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                           x3="2.21102"
                           xFract="0.06618938"
                           y3="2.65685"
                           yFract="0.29618494"
                           z3="9.47509"
                           zFract="0.43592946"/>
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                           xFract="0.06595891"
                           y3="7.14823"
                           yFract="0.7968828"
                           z3="9.79244"
                           zFract="0.43595303"/>
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                           xFract="0.75498713"
                           y3="1.81632"
                           yFract="0.20248288"
                           z3="9.93933"
                           zFract="0.44005411"/>
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                           xFract="0.75485039"
                           y3="6.29938"
                           yFract="0.70225323"
                           z3="10.2515"
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                           y3="8.75385"
                           yFract="0.9758769"
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a71" 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.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.07827"
                           xFract="0.07076686"
                           y3="0.60261"
                           yFract="0.0671788"
                           z3="5.39942"
                           zFract="0.25046266"/>
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                           x3="2.37715"
                           xFract="0.07197666"
                           y3="2.84182"
                           yFract="0.31680535"
                           z3="5.50588"
                           zFract="0.24799454"/>
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                           id="a11"
                           x3="3.67342"
                           xFract="0.32133706"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.52501"
                           zFract="0.24888715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95591"
                           xFract="0.32143066"
                           y3="2.83859"
                           yFract="0.31644527"
                           z3="5.68338"
                           zFract="0.24892794"/>
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                           id="a13"
                           x3="2.27238"
                           xFract="0.15014415"
                           y3="1.25181"
                           yFract="0.13955145"
                           z3="7.55348"
                           zFract="0.34749585"/>
                     <atom elementType="Cu"
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                           x3="3.57041"
                           xFract="0.1499507"
                           y3="3.51481"
                           yFract="0.3918301"
                           z3="7.71423"
                           zFract="0.3475502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86141"
                           xFract="0.39972127"
                           y3="1.26424"
                           yFract="0.14093714"
                           z3="7.74473"
                           zFract="0.34902177"/>
                     <atom elementType="Cu"
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                           x3="6.11803"
                           xFract="0.39568654"
                           y3="3.52433"
                           yFract="0.39289138"
                           z3="7.88881"
                           zFract="0.34841449"/>
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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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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07088396"
                           y3="5.0870"
                           yFract="0.56709742"
                           z3="5.7169"
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                           x3="4.95341"
                           xFract="0.07195981"
                           y3="7.32669"
                           yFract="0.81677748"
                           z3="5.82254"
                           zFract="0.24800087"/>
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                           x3="6.24958"
                           xFract="0.32132553"
                           y3="5.09241"
                           yFract="0.56770053"
                           z3="5.84303"
                           zFract="0.24895835"/>
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                           xFract="0.32135305"
                           y3="7.32344"
                           yFract="0.81641517"
                           z3="5.99898"
                           zFract="0.24888618"/>
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                           xFract="0.15012768"
                           y3="5.7377"
                           yFract="0.63963729"
                           z3="7.87322"
                           zFract="0.347644"/>
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                           xFract="0.14997769"
                           y3="7.9999"
                           yFract="0.89182675"
                           z3="8.02826"
                           zFract="0.34743049"/>
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                           x3="7.43865"
                           xFract="0.39981691"
                           y3="5.74879"
                           yFract="0.6408736"
                           z3="8.06117"
                           zFract="0.34901544"/>
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                           x3="8.69533"
                           xFract="0.39579742"
                           y3="8.00871"
                           yFract="0.89280889"
                           z3="8.19899"
                           zFract="0.34811311"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 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.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07619"
                           xFract="0.07048806"
                           y3="0.60401"
                           yFract="0.06733488"
                           z3="5.3982"
                           zFract="0.2504088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37555"
                           xFract="0.07177702"
                           y3="2.84263"
                           yFract="0.31689565"
                           z3="5.50552"
                           zFract="0.24798083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67097"
                           xFract="0.32105803"
                           y3="0.60857"
                           yFract="0.06784322"
                           z3="5.52324"
                           zFract="0.2488095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95418"
                           xFract="0.32117458"
                           y3="2.84019"
                           yFract="0.31662364"
                           z3="5.68125"
                           zFract="0.24882983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2711"
                           xFract="0.14990658"
                           y3="1.25386"
                           yFract="0.13977998"
                           z3="7.5539"
                           zFract="0.34751592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56768"
                           xFract="0.14958907"
                           y3="3.51657"
                           yFract="0.3920263"
                           z3="7.7131"
                           zFract="0.34750186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85678"
                           xFract="0.39925927"
                           y3="1.2645"
                           yFract="0.14096613"
                           z3="7.73825"
                           zFract="0.34872917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11461"
                           xFract="0.39521712"
                           y3="3.52683"
                           yFract="0.39317008"
                           z3="7.88809"
                           zFract="0.34838624"/>
                     <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="3.65294"
                           xFract="0.07052023"
                           y3="5.08885"
                           yFract="0.56730366"
                           z3="5.71645"
                           zFract="0.25048873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95179"
                           xFract="0.07174102"
                           y3="7.32781"
                           yFract="0.81690233"
                           z3="5.82242"
                           zFract="0.24799802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24667"
                           xFract="0.32099315"
                           y3="5.09333"
                           yFract="0.56780309"
                           z3="5.8409"
                           zFract="0.24886478"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52907"
                           xFract="0.32102474"
                           y3="7.32507"
                           yFract="0.81659688"
                           z3="5.99727"
                           zFract="0.24880993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84742"
                           xFract="0.14980834"
                           y3="5.7403"
                           yFract="0.63992714"
                           z3="7.87315"
                           zFract="0.34764158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.14484"
                           xFract="0.14968864"
                           y3="8.00091"
                           yFract="0.89193935"
                           z3="8.02806"
                           zFract="0.34742633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43461"
                           xFract="0.3993231"
                           y3="5.75065"
                           yFract="0.64108095"
                           z3="8.05449"
                           zFract="0.34870903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69273"
                           xFract="0.39541005"
                           y3="8.01116"
                           yFract="0.89308201"
                           z3="8.19804"
                           zFract="0.34807173"/>
                     <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="6.27873"
                           xFract="0.57421157"
                           y3="0.5892"
                           yFract="0.06568386"
                           z3="5.68737"
                           zFract="0.24905579"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56004"
                           xFract="0.57319876"
                           y3="2.83785"
                           yFract="0.31636277"
                           z3="5.82133"
                           zFract="0.24791922"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83055"
                           xFract="0.82033507"
                           y3="0.59905"
                           yFract="0.06678194"
                           z3="5.87348"
                           zFract="0.25045104"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12745"
                           xFract="0.82052995"
                           y3="2.85309"
                           yFract="0.31806172"
                           z3="6.03316"
                           zFract="0.25047317"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41633"
                           xFract="0.64704459"
                           y3="1.25788"
                           yFract="0.14022813"
                           z3="7.95368"
                           zFract="0.35151205"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72132"
                           xFract="0.64733957"
                           y3="3.5242"
                           yFract="0.39287689"
                           z3="8.11258"
                           zFract="0.35145355"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03131"
                           xFract="0.89946057"
                           y3="1.26436"
                           yFract="0.14095052"
                           z3="8.0241"
                           zFract="0.34727594"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31246"
                           xFract="0.89854447"
                           y3="3.51099"
                           yFract="0.39140424"
                           z3="8.17884"
                           zFract="0.34712298"/>
                     <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="8.85576"
                           xFract="0.57429691"
                           y3="5.07357"
                           yFract="0.56560025"
                           z3="6.00371"
                           zFract="0.24904564"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13739"
                           xFract="0.57328505"
                           y3="7.32276"
                           yFract="0.81633936"
                           z3="6.13343"
                           zFract="0.24770734"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40796"
                           xFract="0.82036941"
                           y3="5.0850"
                           yFract="0.56687446"
                           z3="6.1901"
                           zFract="0.25045036"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70412"
                           xFract="0.82059216"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34816"
                           zFract="0.25040124"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99408"
                           xFract="0.64712234"
                           y3="5.74364"
                           yFract="0.64029948"
                           z3="8.26728"
                           zFract="0.35136832"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29716"
                           xFract="0.64723658"
                           y3="8.00989"
                           yFract="0.89294043"
                           z3="8.4257"
                           zFract="0.35129281"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.6091"
                           xFract="0.89963437"
                           y3="5.74846"
                           yFract="0.64083681"
                           z3="8.34078"
                           zFract="0.34728009"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88612"
                           xFract="0.89824741"
                           y3="7.99638"
                           yFract="0.89143434"
                           z3="8.49528"
                           zFract="0.34712557"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.21159"
                           xFract="0.06623837"
                           y3="2.65696"
                           yFract="0.2961972"
                           z3="9.48079"
                           zFract="0.43619638"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.78781"
                           xFract="0.06599774"
                           y3="7.14579"
                           yFract="0.79661079"
                           z3="9.79717"
                           zFract="0.43618301"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.84106"
                           xFract="0.75378742"
                           y3="1.81573"
                           yFract="0.2024171"
                           z3="9.93548"
                           zFract="0.43991036"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.4165"
                           xFract="0.753869"
                           y3="6.2974"
                           yFract="0.7020325"
                           z3="10.25026"
                           zFract="0.43983576"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.99023"
                           xFract="0.4653867"
                           y3="2.04671"
                           yFract="0.22816669"
                           z3="8.72483"
                           zFract="0.39066905"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.27816"
                           xFract="0.46575293"
                           y3="4.28205"
                           yFract="0.47736181"
                           z3="8.87409"
                           zFract="0.390257"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.56665"
                           xFract="0.46531312"
                           y3="6.53288"
                           yFract="0.72828375"
                           z3="9.03649"
                           zFract="0.390437"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.85613"
                           xFract="0.46583751"
                           y3="8.76807"
                           yFract="0.97746214"
                           z3="9.18624"
                           zFract="0.39004383"/>
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                  <bondArray>
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" 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.41">
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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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.07010718"
                           y3="0.60596"
                           yFract="0.06755226"
                           z3="5.39861"
                           zFract="0.25043301"/>
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                           xFract="0.07136132"
                           y3="2.84559"
                           yFract="0.31722563"
                           z3="5.50446"
                           zFract="0.24793341"/>
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                           x3="3.66705"
                           xFract="0.32065967"
                           y3="0.60892"
                           yFract="0.06788224"
                           z3="5.52052"
                           zFract="0.24869198"/>
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                           xFract="0.32065843"
                           y3="2.84428"
                           yFract="0.31707959"
                           z3="5.67897"
                           zFract="0.24872413"/>
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                           x3="2.26589"
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                           y3="1.25545"
                           yFract="0.13995724"
                           z3="7.55282"
                           zFract="0.34747738"/>
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                           xFract="0.14915708"
                           y3="3.51998"
                           yFract="0.39240645"
                           z3="7.71129"
                           zFract="0.34741807"/>
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                           x3="4.85498"
                           xFract="0.39886315"
                           y3="1.2685"
                           yFract="0.14141205"
                           z3="7.73496"
                           zFract="0.34857256"/>
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                           xFract="0.39479165"
                           y3="3.52638"
                           yFract="0.39311992"
                           z3="7.88582"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
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                           z3="3.80624"
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                           y3="8.91134"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.09108"
                           yFract="0.56755226"
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                           yFract="0.81724235"
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                           y3="5.09377"
                           yFract="0.56785214"
                           z3="5.83828"
                           zFract="0.24875185"/>
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                           y3="7.32898"
                           yFract="0.81703277"
                           z3="5.99445"
                           zFract="0.24867843"/>
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                           yFract="0.64012111"
                           z3="7.87075"
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                           yFract="0.89235071"
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                           y3="5.75195"
                           yFract="0.64122588"
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <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.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07075"
                           xFract="0.06975285"
                           y3="0.60778"
                           yFract="0.06775515"
                           z3="5.3990"
                           zFract="0.25045592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37052"
                           xFract="0.07097372"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.50347"
                           zFract="0.24788915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66339"
                           xFract="0.32028811"
                           y3="0.60924"
                           yFract="0.06791792"
                           z3="5.51799"
                           zFract="0.24858271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94841"
                           xFract="0.32017868"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.67684"
                           zFract="0.24862538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26103"
                           xFract="0.14876269"
                           y3="1.25693"
                           yFract="0.14012223"
                           z3="7.55182"
                           zFract="0.34744178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56284"
                           xFract="0.14875471"
                           y3="3.52317"
                           yFract="0.39276207"
                           z3="7.70961"
                           zFract="0.34734025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8533"
                           xFract="0.39849418"
                           y3="1.27222"
                           yFract="0.14182675"
                           z3="7.73189"
                           zFract="0.34842644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10562"
                           xFract="0.39439642"
                           y3="3.52596"
                           yFract="0.3930731"
                           z3="7.88371"
                           zFract="0.34820712"/>
                     <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="3.64689"
                           xFract="0.06969663"
                           y3="5.09315"
                           yFract="0.56778302"
                           z3="5.71718"
                           zFract="0.25053343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94587"
                           xFract="0.07084224"
                           y3="7.33369"
                           yFract="0.81755784"
                           z3="5.82072"
                           zFract="0.24792513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23907"
                           xFract="0.3202113"
                           y3="5.09418"
                           yFract="0.56789785"
                           z3="5.83584"
                           zFract="0.24864671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52372"
                           xFract="0.32008832"
                           y3="7.33262"
                           yFract="0.81743855"
                           z3="5.99182"
                           zFract="0.24855579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83691"
                           xFract="0.14860525"
                           y3="5.74367"
                           yFract="0.64030282"
                           z3="7.86852"
                           zFract="0.34744797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13837"
                           xFract="0.14866784"
                           y3="8.00803"
                           yFract="0.89273308"
                           z3="8.02784"
                           zFract="0.34742273"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42815"
                           xFract="0.39855927"
                           y3="5.75316"
                           yFract="0.64136077"
                           z3="8.04759"
                           zFract="0.34839814"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68545"
                           xFract="0.39468078"
                           y3="8.01162"
                           yFract="0.89313329"
                           z3="8.19733"
                           zFract="0.34805849"/>
                     <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="6.27528"
                           xFract="0.57374202"
                           y3="0.59165"
                           yFract="0.06595699"
                           z3="5.6880"
                           zFract="0.24909135"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55587"
                           xFract="0.57264518"
                           y3="2.84056"
                           yFract="0.31666488"
                           z3="5.81819"
                           zFract="0.24777867"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82282"
                           xFract="0.81926133"
                           y3="0.60493"
                           yFract="0.06743744"
                           z3="5.87228"
                           zFract="0.25040694"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11939"
                           xFract="0.81940155"
                           y3="2.85938"
                           yFract="0.31876293"
                           z3="6.03063"
                           zFract="0.25036663"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40353"
                           xFract="0.64528418"
                           y3="1.2673"
                           yFract="0.14127827"
                           z3="7.95337"
                           zFract="0.35151863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70761"
                           xFract="0.64562225"
                           y3="3.53126"
                           yFract="0.39366394"
                           z3="8.11405"
                           zFract="0.35155063"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02513"
                           xFract="0.89852389"
                           y3="1.27047"
                           yFract="0.14163166"
                           z3="8.02241"
                           zFract="0.34720389"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30016"
                           xFract="0.89679852"
                           y3="3.52102"
                           yFract="0.39252239"
                           z3="8.18095"
                           zFract="0.3472412"/>
                     <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="8.85112"
                           xFract="0.57373621"
                           y3="5.07559"
                           yFract="0.56582544"
                           z3="6.00421"
                           zFract="0.24907923"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13217"
                           xFract="0.57261275"
                           y3="7.32578"
                           yFract="0.81667603"
                           z3="6.13257"
                           zFract="0.24767681"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40009"
                           xFract="0.81933766"
                           y3="5.08988"
                           yFract="0.56741849"
                           z3="6.18922"
                           zFract="0.25042343"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69506"
                           xFract="0.8193793"
                           y3="7.34332"
                           yFract="0.81863139"
                           z3="6.34694"
                           zFract="0.25035972"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98212"
                           xFract="0.64558974"
                           y3="5.75042"
                           yFract="0.64105531"
                           z3="8.26706"
                           zFract="0.35138113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28563"
                           xFract="0.64591435"
                           y3="8.01363"
                           yFract="0.89335737"
                           z3="8.42616"
                           zFract="0.35134153"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60286"
                           xFract="0.89862192"
                           y3="5.75583"
                           yFract="0.64165842"
                           z3="8.33812"
                           zFract="0.34716037"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87702"
                           xFract="0.89678469"
                           y3="8.00688"
                           yFract="0.89260488"
                           z3="8.49675"
                           zFract="0.3472036"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.21297"
                           xFract="0.06615297"
                           y3="2.6609"
                           yFract="0.29663643"
                           z3="9.4788"
                           zFract="0.43609199"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.78777"
                           xFract="0.06596166"
                           y3="7.14637"
                           yFract="0.79667545"
                           z3="9.79555"
                           zFract="0.43610578"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.8292"
                           xFract="0.75285366"
                           y3="1.8119"
                           yFract="0.20199014"
                           z3="9.92754"
                           zFract="0.43957661"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.40476"
                           xFract="0.75290186"
                           y3="6.29438"
                           yFract="0.70169583"
                           z3="10.24435"
                           zFract="0.43959603"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.97267"
                           xFract="0.46363318"
                           y3="2.04772"
                           yFract="0.22827929"
                           z3="8.71855"
                           zFract="0.39042193"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.27426"
                           xFract="0.46438693"
                           y3="4.29986"
                           yFract="0.47934726"
                           z3="8.87005"
                           zFract="0.39004802"/>
                     <atom elementType="H"
                           id="a71"
                           x3="8.55063"
                           xFract="0.46362572"
                           y3="6.53538"
                           yFract="0.72856245"
                           z3="9.03088"
                           zFract="0.39021454"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.85109"
                           xFract="0.4645429"
                           y3="8.78261"
                           yFract="0.97908306"
                           z3="9.18206"
                           zFract="0.389837"/>
                  </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"/>
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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="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="2.84696"
                           yFract="0.31737835"
                           z3="5.50397"
                           zFract="0.24791151"/>
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                           y3="0.60908"
                           yFract="0.06790008"
                           z3="5.51926"
                           zFract="0.24863755"/>
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                           y3="2.84617"
                           yFract="0.31729028"
                           z3="5.67791"
                           zFract="0.24867501"/>
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                           y3="1.25619"
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                           z3="7.55232"
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                           y3="3.52157"
                           yFract="0.3925837"
                           z3="7.71046"
                           zFract="0.34737963"/>
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                           y3="1.27035"
                           yFract="0.14161828"
                           z3="7.73343"
                           zFract="0.34849975"/>
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                           y3="3.52617"
                           yFract="0.39309651"
                           z3="7.88477"
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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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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           z3="5.83706"
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                           yFract="0.81723454"
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                     <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.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06828"
                           xFract="0.06939914"
                           y3="0.60985"
                           yFract="0.06798592"
                           z3="5.39935"
                           zFract="0.25047609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36789"
                           xFract="0.07063564"
                           y3="2.84985"
                           yFract="0.31770053"
                           z3="5.50469"
                           zFract="0.24795174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66345"
                           xFract="0.32015064"
                           y3="0.61182"
                           yFract="0.06820553"
                           z3="5.52025"
                           zFract="0.24868479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94627"
                           xFract="0.32004346"
                           y3="2.84679"
                           yFract="0.3173594"
                           z3="5.6769"
                           zFract="0.24863654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25918"
                           xFract="0.14846058"
                           y3="1.25915"
                           yFract="0.14036971"
                           z3="7.55026"
                           zFract="0.34736986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55936"
                           xFract="0.14839"
                           y3="3.52368"
                           yFract="0.39281892"
                           z3="7.70945"
                           zFract="0.3473419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84737"
                           xFract="0.39788709"
                           y3="1.27283"
                           yFract="0.14189475"
                           z3="7.73078"
                           zFract="0.3483902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10635"
                           xFract="0.39419099"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.88281"
                           zFract="0.34815427"/>
                     <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="3.64511"
                           xFract="0.0694135"
                           y3="5.09515"
                           yFract="0.56800598"
                           z3="5.71522"
                           zFract="0.25044281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94352"
                           xFract="0.07052678"
                           y3="7.33528"
                           yFract="0.81773509"
                           z3="5.82123"
                           zFract="0.2479533"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23919"
                           xFract="0.32009517"
                           y3="5.09648"
                           yFract="0.56815425"
                           z3="5.83737"
                           zFract="0.24871466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52218"
                           xFract="0.32000499"
                           y3="7.33144"
                           yFract="0.81730701"
                           z3="5.99324"
                           zFract="0.24862916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83535"
                           xFract="0.14838338"
                           y3="5.74495"
                           yFract="0.64044552"
                           z3="7.86664"
                           zFract="0.34736169"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13625"
                           xFract="0.14841294"
                           y3="8.00893"
                           yFract="0.89283341"
                           z3="8.02726"
                           zFract="0.3474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4234"
                           xFract="0.39787909"
                           y3="5.75714"
                           yFract="0.64180446"
                           z3="8.04685"
                           zFract="0.34837031"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68374"
                           xFract="0.39428503"
                           y3="8.01577"
                           yFract="0.89359594"
                           z3="8.19702"
                           zFract="0.34804188"/>
                     <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="6.2737"
                           xFract="0.57352543"
                           y3="0.5928"
                           yFract="0.06608519"
                           z3="5.68895"
                           zFract="0.24913878"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55346"
                           xFract="0.57234891"
                           y3="2.8417"
                           yFract="0.31679197"
                           z3="5.81624"
                           zFract="0.24769178"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82234"
                           xFract="0.81911331"
                           y3="0.60676"
                           yFract="0.06764145"
                           z3="5.87386"
                           zFract="0.25047977"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11729"
                           xFract="0.81923465"
                           y3="2.85873"
                           yFract="0.31869047"
                           z3="6.03231"
                           zFract="0.25045299"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40207"
                           xFract="0.64508197"
                           y3="1.2684"
                           yFract="0.1414009"
                           z3="7.95485"
                           zFract="0.35159079"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70463"
                           xFract="0.64532641"
                           y3="3.5314"
                           yFract="0.39367954"
                           z3="8.11481"
                           zFract="0.35159483"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02446"
                           xFract="0.89838138"
                           y3="1.27187"
                           yFract="0.14178773"
                           z3="8.0213"
                           zFract="0.34715115"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29805"
                           xFract="0.89652015"
                           y3="3.52236"
                           yFract="0.39267177"
                           z3="8.17958"
                           zFract="0.34718046"/>
                     <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="8.84961"
                           xFract="0.57348585"
                           y3="5.07747"
                           yFract="0.56603502"
                           z3="6.00538"
                           zFract="0.24913562"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12946"
                           xFract="0.57229138"
                           y3="7.32685"
                           yFract="0.81679531"
                           z3="6.13194"
                           zFract="0.24765313"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39925"
                           xFract="0.81919594"
                           y3="5.09097"
                           yFract="0.56754"
                           z3="6.1900"
                           zFract="0.25046081"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69339"
                           xFract="0.81920399"
                           y3="7.34357"
                           yFract="0.81865926"
                           z3="6.3482"
                           zFract="0.25042353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97966"
                           xFract="0.6452331"
                           y3="5.75256"
                           yFract="0.64129388"
                           z3="8.26923"
                           zFract="0.35148697"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28249"
                           xFract="0.64554307"
                           y3="8.01485"
                           yFract="0.89349337"
                           z3="8.42766"
                           zFract="0.35141927"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60087"
                           xFract="0.89833793"
                           y3="5.75748"
                           yFract="0.64184236"
                           z3="8.33867"
                           zFract="0.34718929"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87507"
                           xFract="0.89650734"
                           y3="8.00848"
                           yFract="0.89278325"
                           z3="8.49552"
                           zFract="0.34714856"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.21219"
                           xFract="0.06596151"
                           y3="2.66299"
                           yFract="0.29686943"
                           z3="9.47451"
                           zFract="0.43588848"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.78708"
                           xFract="0.06582"
                           y3="7.14772"
                           yFract="0.79682595"
                           z3="9.79177"
                           zFract="0.43592729"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.82682"
                           xFract="0.7526547"
                           y3="1.81134"
                           yFract="0.20192771"
                           z3="9.92754"
                           zFract="0.43958441"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="11.40277"
                           xFract="0.75272172"
                           y3="6.29416"
                           yFract="0.7016713"
                           z3="10.24295"
                           zFract="0.43953613"/>
                     <atom elementType="H"
                           id="a69"
                           x3="5.97071"
                           xFract="0.4634576"
                           y3="2.04747"
                           yFract="0.22825142"
                           z3="8.7202"
                           zFract="0.3905058"/>
                     <atom elementType="H"
                           id="a70"
                           x3="7.27096"
                           xFract="0.46417122"
                           y3="4.2980"
                           yFract="0.47913991"
                           z3="8.87308"
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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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                           yFract="0.06832816"
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                           yFract="0.66843362"
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                     <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.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06551"
                           xFract="0.06900143"
                           y3="0.61219"
                           yFract="0.06824678"
                           z3="5.39746"
                           zFract="0.25039106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36202"
                           xFract="0.06987885"
                           y3="2.85326"
                           yFract="0.31808068"
                           z3="5.50454"
                           zFract="0.24795591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65996"
                           xFract="0.3195967"
                           y3="0.61572"
                           yFract="0.0686403"
                           z3="5.52074"
                           zFract="0.24871145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94199"
                           xFract="0.31956365"
                           y3="2.84798"
                           yFract="0.31749206"
                           z3="5.67729"
                           zFract="0.24866529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25354"
                           xFract="0.14769826"
                           y3="1.26306"
                           yFract="0.1408056"
                           z3="7.54686"
                           zFract="0.34721929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55545"
                           xFract="0.14778825"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="7.70647"
                           zFract="0.34720595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8408"
                           xFract="0.39712706"
                           y3="1.27508"
                           yFract="0.14214558"
                           z3="7.73241"
                           zFract="0.34848225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10218"
                           xFract="0.39362464"
                           y3="3.53387"
                           yFract="0.3939549"
                           z3="7.88323"
                           zFract="0.3481812"/>
                     <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="3.64165"
                           xFract="0.06892855"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.71274"
                           zFract="0.25033134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93854"
                           xFract="0.06984715"
                           y3="7.33885"
                           yFract="0.81813307"
                           z3="5.82071"
                           zFract="0.24793719"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23637"
                           xFract="0.3196049"
                           y3="5.1004"
                           yFract="0.56859125"
                           z3="5.83699"
                           zFract="0.24869834"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51806"
                           xFract="0.31951177"
                           y3="7.33315"
                           yFract="0.81749764"
                           z3="5.99425"
                           zFract="0.24868581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82963"
                           xFract="0.14765165"
                           y3="5.74817"
                           yFract="0.64080448"
                           z3="7.86244"
                           zFract="0.34717479"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13225"
                           xFract="0.14782414"
                           y3="8.01257"
                           yFract="0.8932392"
                           z3="8.02484"
                           zFract="0.34729136"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41652"
                           xFract="0.39699414"
                           y3="5.7611"
                           yFract="0.64224592"
                           z3="8.04868"
                           zFract="0.34846984"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67777"
                           xFract="0.39348582"
                           y3="8.01977"
                           yFract="0.89404185"
                           z3="8.19866"
                           zFract="0.34812975"/>
                     <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="6.27105"
                           xFract="0.57316543"
                           y3="0.59467"
                           yFract="0.06629366"
                           z3="5.69012"
                           zFract="0.24919847"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54821"
                           xFract="0.57166317"
                           y3="2.84491"
                           yFract="0.31714982"
                           z3="5.81487"
                           zFract="0.24763698"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81855"
                           xFract="0.81860257"
                           y3="0.60936"
                           yFract="0.06793129"
                           z3="5.87418"
                           zFract="0.25050145"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1123"
                           xFract="0.81861513"
                           y3="2.8612"
                           yFract="0.31896582"
                           z3="6.03325"
                           zFract="0.25050758"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39529"
                           xFract="0.64429942"
                           y3="1.27069"
                           yFract="0.14165619"
                           z3="7.95682"
                           zFract="0.35169941"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69863"
                           xFract="0.64456095"
                           y3="3.53474"
                           yFract="0.39405189"
                           z3="8.11531"
                           zFract="0.35163014"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02054"
                           xFract="0.89778477"
                           y3="1.27579"
                           yFract="0.14222473"
                           z3="8.02161"
                           zFract="0.34717053"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2912"
                           xFract="0.89565864"
                           y3="3.52595"
                           yFract="0.39307198"
                           z3="8.1771"
                           zFract="0.3470773"/>
                     <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="8.84711"
                           xFract="0.57312646"
                           y3="5.07959"
                           yFract="0.56627136"
                           z3="6.00682"
                           zFract="0.24920719"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12477"
                           xFract="0.57168808"
                           y3="7.32955"
                           yFract="0.81709631"
                           z3="6.13148"
                           zFract="0.24764047"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39525"
                           xFract="0.81865324"
                           y3="5.09378"
                           yFract="0.56785326"
                           z3="6.19049"
                           zFract="0.25049076"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68942"
                           xFract="0.81865697"
                           y3="7.34651"
                           yFract="0.81898701"
                           z3="6.34932"
                           zFract="0.25048288"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97182"
                           xFract="0.64431921"
                           y3="5.75537"
                           yFract="0.64160714"
                           z3="8.27195"
                           zFract="0.35163315"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2760"
                           xFract="0.64462696"
                           y3="8.02005"
                           yFract="0.89407307"
                           z3="8.42956"
                           zFract="0.3515189"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59771"
                           xFract="0.89786865"
                           y3="5.76043"
                           yFract="0.64217122"
                           z3="8.33713"
                           zFract="0.34712087"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86899"
                           xFract="0.89572415"
                           y3="8.0120"
                           yFract="0.89317566"
                           z3="8.49329"
                           zFract="0.34705508"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.20816"
                           xFract="0.06534094"
                           y3="2.66715"
                           yFract="0.29733318"
                           z3="9.47128"
                           zFract="0.43574087"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.78339"
                           xFract="0.06528339"
                           y3="7.15096"
                           yFract="0.79718714"
                           z3="9.78796"
                           zFract="0.43575288"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.82212"
                           xFract="0.7522498"
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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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                           y3="0.61767"
                           yFract="0.06885769"
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                           yFract="0.39351455"
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                           z3="7.73428"
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                           yFract="0.39403294"
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                           z3="1.74864"
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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"/>
                     <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.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0621"
                           xFract="0.06855575"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.39417"
                           zFract="0.25024229"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35643"
                           xFract="0.06916302"
                           y3="2.85642"
                           yFract="0.31843295"
                           z3="5.50238"
                           zFract="0.24786492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65594"
                           xFract="0.31903763"
                           y3="0.61879"
                           yFract="0.06898255"
                           z3="5.52075"
                           zFract="0.24871839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93807"
                           xFract="0.319077"
                           y3="2.84992"
                           yFract="0.31770833"
                           z3="5.67861"
                           zFract="0.24873559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24782"
                           xFract="0.14686935"
                           y3="1.26803"
                           yFract="0.14135965"
                           z3="7.5443"
                           zFract="0.34710679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55107"
                           xFract="0.14715384"
                           y3="3.53151"
                           yFract="0.39369181"
                           z3="7.7035"
                           zFract="0.3470722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83408"
                           xFract="0.39647636"
                           y3="1.2751"
                           yFract="0.14214781"
                           z3="7.73796"
                           zFract="0.34876329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09555"
                           xFract="0.39277329"
                           y3="3.53766"
                           yFract="0.39437741"
                           z3="7.88471"
                           zFract="0.34826378"/>
                     <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="3.63824"
                           xFract="0.06850064"
                           y3="5.09963"
                           yFract="0.56850541"
                           z3="5.70941"
                           zFract="0.25018121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93401"
                           xFract="0.06923656"
                           y3="7.34196"
                           yFract="0.81847977"
                           z3="5.81865"
                           zFract="0.24784794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23282"
                           xFract="0.31907793"
                           y3="5.10371"
                           yFract="0.56896025"
                           z3="5.8367"
                           zFract="0.24868938"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51436"
                           xFract="0.31902028"
                           y3="7.33556"
                           yFract="0.8177663"
                           z3="5.99538"
                           zFract="0.24874574"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82451"
                           xFract="0.1469296"
                           y3="5.75226"
                           yFract="0.64126043"
                           z3="7.85924"
                           zFract="0.34703186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12693"
                           xFract="0.14710276"
                           y3="8.0163"
                           yFract="0.89365502"
                           z3="8.02182"
                           zFract="0.34715809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40972"
                           xFract="0.39636625"
                           y3="5.76057"
                           yFract="0.64218683"
                           z3="8.05469"
                           zFract="0.34877371"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39262913"
                           y3="8.02343"
                           yFract="0.89444987"
                           z3="8.20188"
                           zFract="0.34829497"/>
                     <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="6.26716"
                           xFract="0.57266224"
                           y3="0.59696"
                           yFract="0.06654894"
                           z3="5.69121"
                           zFract="0.24925727"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54275"
                           xFract="0.57095491"
                           y3="2.84816"
                           yFract="0.31751213"
                           z3="5.81613"
                           zFract="0.24770671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81468"
                           xFract="0.81804079"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.87365"
                           zFract="0.25048198"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10691"
                           xFract="0.8179575"
                           y3="2.86366"
                           yFract="0.31924006"
                           z3="6.03255"
                           zFract="0.25048602"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38962"
                           xFract="0.64365471"
                           y3="1.27243"
                           yFract="0.14185016"
                           z3="7.95876"
                           zFract="0.35180434"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69212"
                           xFract="0.6437362"
                           y3="3.53826"
                           yFract="0.3944443"
                           z3="8.11573"
                           zFract="0.35166284"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01513"
                           xFract="0.89710911"
                           y3="1.27854"
                           yFract="0.1425313"
                           z3="8.0222"
                           zFract="0.34720936"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2849"
                           xFract="0.89486418"
                           y3="3.52929"
                           yFract="0.39344432"
                           z3="8.17518"
                           zFract="0.34699937"/>
                     <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="8.84359"
                           xFract="0.57265515"
                           y3="5.08195"
                           yFract="0.56653445"
                           z3="6.00823"
                           zFract="0.24927988"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12022"
                           xFract="0.57107945"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="6.13284"
                           zFract="0.24771264"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39082"
                           xFract="0.81800233"
                           y3="5.09779"
                           yFract="0.56830029"
                           z3="6.19026"
                           zFract="0.250486"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68486"
                           xFract="0.81805625"
                           y3="7.34939"
                           yFract="0.81930807"
                           z3="6.3490"
                           zFract="0.25047614"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96572"
                           xFract="0.64358573"
                           y3="5.75796"
                           yFract="0.64189587"
                           z3="8.2752"
                           zFract="0.35179966"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26931"
                           xFract="0.64375982"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.43198"
                           zFract="0.35164568"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59151"
                           xFract="0.89712329"
                           y3="5.76306"
                           yFract="0.64246442"
                           z3="8.33731"
                           zFract="0.34714285"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <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"/>
                     <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.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05773"
                           xFract="0.06800005"
                           y3="0.61668"
                           yFract="0.06874732"
                           z3="5.39382"
                           zFract="0.25023439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35379"
                           xFract="0.06881509"
                           y3="2.85809"
                           yFract="0.31861912"
                           z3="5.50006"
                           zFract="0.24776036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65315"
                           xFract="0.31873129"
                           y3="0.61945"
                           yFract="0.06905612"
                           z3="5.52154"
                           zFract="0.24876259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93539"
                           xFract="0.31875185"
                           y3="2.85111"
                           yFract="0.31784099"
                           z3="5.67978"
                           zFract="0.24879651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24355"
                           xFract="0.14628667"
                           y3="1.27109"
                           yFract="0.14170078"
                           z3="7.54374"
                           zFract="0.3470876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54588"
                           xFract="0.14656497"
                           y3="3.53308"
                           yFract="0.39386683"
                           z3="7.70277"
                           zFract="0.34705014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82998"
                           xFract="0.39602173"
                           y3="1.27615"
                           yFract="0.14226487"
                           z3="7.74322"
                           zFract="0.34902137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0882"
                           xFract="0.39192676"
                           y3="3.54011"
                           yFract="0.39465053"
                           z3="7.88498"
                           zFract="0.34829363"/>
                     <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="3.63443"
                           xFract="0.0680335"
                           y3="5.10141"
                           yFract="0.56870385"
                           z3="5.70934"
                           zFract="0.25018593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93151"
                           xFract="0.06892715"
                           y3="7.34318"
                           yFract="0.81861578"
                           z3="5.81663"
                           zFract="0.24775787"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22999"
                           xFract="0.31874218"
                           y3="5.10483"
                           yFract="0.56908511"
                           z3="5.83739"
                           zFract="0.24872821"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5125"
                           xFract="0.31878995"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="5.99677"
                           zFract="0.24881513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82059"
                           xFract="0.14637353"
                           y3="5.75545"
                           yFract="0.64161605"
                           z3="7.85858"
                           zFract="0.34700672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12228"
                           xFract="0.14654054"
                           y3="8.01833"
                           yFract="0.89388132"
                           z3="8.02002"
                           zFract="0.34708325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40682"
                           xFract="0.39601929"
                           y3="5.76177"
                           yFract="0.64232061"
                           z3="8.0599"
                           zFract="0.34902572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66484"
                           xFract="0.39195885"
                           y3="8.02476"
                           yFract="0.89459814"
                           z3="8.20344"
                           zFract="0.3483841"/>
                     <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="6.26261"
                           xFract="0.5720797"
                           y3="0.59953"
                           yFract="0.06683545"
                           z3="5.69258"
                           zFract="0.2493307"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53975"
                           xFract="0.57060161"
                           y3="2.8493"
                           yFract="0.31763922"
                           z3="5.81815"
                           zFract="0.24780871"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81159"
                           xFract="0.81758272"
                           y3="0.61561"
                           yFract="0.06862804"
                           z3="5.87332"
                           zFract="0.25047055"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10335"
                           xFract="0.81756118"
                           y3="2.8646"
                           yFract="0.31934486"
                           z3="6.03145"
                           zFract="0.25044286"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38669"
                           xFract="0.64323265"
                           y3="1.27493"
                           yFract="0.14212886"
                           z3="7.96011"
                           zFract="0.35187227"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68742"
                           xFract="0.64324023"
                           y3="3.53901"
                           yFract="0.39452791"
                           z3="8.1167"
                           zFract="0.35172089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01041"
                           xFract="0.89662398"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="8.02105"
                           zFract="0.34716789"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28048"
                           xFract="0.89430531"
                           y3="3.53166"
                           yFract="0.39370853"
                           z3="8.17433"
                           zFract="0.34696809"/>
                     <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="8.83919"
                           xFract="0.57206767"
                           y3="5.08487"
                           yFract="0.56685997"
                           z3="6.00962"
                           zFract="0.24935324"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11703"
                           xFract="0.57066002"
                           y3="7.33459"
                           yFract="0.81765817"
                           z3="6.13516"
                           zFract="0.2478279"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38757"
                           xFract="0.81752325"
                           y3="5.10076"
                           yFract="0.56863139"
                           z3="6.18963"
                           zFract="0.25046072"/>
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31863807"
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                           yFract="0.31785214"
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                           z3="7.74396"
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                     <bond atomRefs2="a36 a51" 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 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.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05568"
                           xFract="0.06775302"
                           y3="0.61756"
                           yFract="0.06884543"
                           z3="5.39503"
                           zFract="0.25029588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3532"
                           xFract="0.06873973"
                           y3="2.85842"
                           yFract="0.31865591"
                           z3="5.50007"
                           zFract="0.24776198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65134"
                           xFract="0.31856799"
                           y3="0.61924"
                           yFract="0.06903271"
                           z3="5.52316"
                           zFract="0.24884455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9333"
                           xFract="0.31855593"
                           y3="2.8510"
                           yFract="0.31782873"
                           z3="5.68016"
                           zFract="0.24882064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24107"
                           xFract="0.14605305"
                           y3="1.27098"
                           yFract="0.14168852"
                           z3="7.54419"
                           zFract="0.34711616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54191"
                           xFract="0.14616344"
                           y3="3.5334"
                           yFract="0.3939025"
                           z3="7.70326"
                           zFract="0.34708416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82827"
                           xFract="0.39580146"
                           y3="1.27714"
                           yFract="0.14237523"
                           z3="7.74562"
                           zFract="0.34913781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08567"
                           xFract="0.39160778"
                           y3="3.54145"
                           yFract="0.39479992"
                           z3="7.88593"
                           zFract="0.34834348"/>
                     <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="3.63205"
                           xFract="0.06774569"
                           y3="5.10245"
                           yFract="0.56881979"
                           z3="5.71154"
                           zFract="0.25029479"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9303"
                           xFract="0.06880074"
                           y3="7.34335"
                           yFract="0.81863473"
                           z3="5.81662"
                           zFract="0.24776061"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22832"
                           xFract="0.31858352"
                           y3="5.10478"
                           yFract="0.56907953"
                           z3="5.83882"
                           zFract="0.24880053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51094"
                           xFract="0.31865026"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="5.99739"
                           zFract="0.2488492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81764"
                           xFract="0.14603228"
                           y3="5.75646"
                           yFract="0.64172865"
                           z3="7.85982"
                           zFract="0.34707201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11929"
                           xFract="0.14622652"
                           y3="8.01878"
                           yFract="0.89393149"
                           z3="8.01978"
                           zFract="0.34707981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4051"
                           xFract="0.39580194"
                           y3="5.76269"
                           yFract="0.64242317"
                           z3="8.06202"
                           zFract="0.34912911"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66284"
                           xFract="0.39166612"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.20417"
                           zFract="0.3484213"/>
                     <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="6.26032"
                           xFract="0.57180725"
                           y3="0.60045"
                           yFract="0.06693801"
                           z3="5.69433"
                           zFract="0.24941828"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53886"
                           xFract="0.57050391"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.81858"
                           zFract="0.2478312"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80901"
                           xFract="0.81735776"
                           y3="0.61517"
                           yFract="0.06857899"
                           z3="5.87302"
                           zFract="0.25046458"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10222"
                           xFract="0.81737087"
                           y3="2.86606"
                           yFract="0.31950762"
                           z3="6.03149"
                           zFract="0.25044557"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38457"
                           xFract="0.64293943"
                           y3="1.27652"
                           yFract="0.14230611"
                           z3="7.96065"
                           zFract="0.35190119"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68478"
                           xFract="0.64295282"
                           y3="3.53959"
                           yFract="0.39459256"
                           z3="8.11821"
                           zFract="0.35179873"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00713"
                           xFract="0.89629803"
                           y3="1.27922"
                           yFract="0.14260711"
                           z3="8.02049"
                           zFract="0.34715069"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27699"
                           xFract="0.89393186"
                           y3="3.53231"
                           yFract="0.39378099"
                           z3="8.17306"
                           zFract="0.34691719"/>
                     <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"
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                           xFract="0.99343304"
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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"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 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"/>
                  </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.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05487"
                           xFract="0.06765862"
                           y3="0.61785"
                           yFract="0.06887776"
                           z3="5.39565"
                           zFract="0.25032697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35301"
                           xFract="0.06871637"
                           y3="2.85851"
                           yFract="0.31866594"
                           z3="5.50025"
                           zFract="0.24777087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65049"
                           xFract="0.31849304"
                           y3="0.61911"
                           yFract="0.06901822"
                           z3="5.52401"
                           zFract="0.24888729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93228"
                           xFract="0.31846455"
                           y3="2.85087"
                           yFract="0.31781424"
                           z3="5.68028"
                           zFract="0.24882946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23996"
                           xFract="0.14595908"
                           y3="1.27074"
                           yFract="0.14166176"
                           z3="7.54447"
                           zFract="0.34713296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54005"
                           xFract="0.14597809"
                           y3="3.5335"
                           yFract="0.39391365"
                           z3="7.70356"
                           zFract="0.34710351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82749"
                           xFract="0.39570607"
                           y3="1.2775"
                           yFract="0.14241536"
                           z3="7.74661"
                           zFract="0.34918614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08488"
                           xFract="0.39149144"
                           y3="3.54217"
                           yFract="0.39488018"
                           z3="7.88651"
                           zFract="0.34837191"/>
                     <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="3.63102"
                           xFract="0.06762224"
                           y3="5.10288"
                           yFract="0.56886772"
                           z3="5.71268"
                           zFract="0.2503508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92976"
                           xFract="0.06874577"
                           y3="7.3434"
                           yFract="0.8186403"
                           z3="5.81677"
                           zFract="0.24776915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22756"
                           xFract="0.31851506"
                           y3="5.10469"
                           yFract="0.5690695"
                           z3="5.83958"
                           zFract="0.24883871"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51015"
                           xFract="0.31858112"
                           y3="7.33614"
                           yFract="0.81783096"
                           z3="5.9976"
                           zFract="0.24886159"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81626"
                           xFract="0.14587945"
                           y3="5.75681"
                           yFract="0.64176767"
                           z3="7.86054"
                           zFract="0.34710936"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11788"
                           xFract="0.1460819"
                           y3="8.01893"
                           yFract="0.89394821"
                           z3="8.01977"
                           zFract="0.34708316"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40417"
                           xFract="0.39570149"
                           y3="5.76288"
                           yFract="0.64244435"
                           z3="8.06288"
                           zFract="0.34917202"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66223"
                           xFract="0.39154885"
                           y3="8.0276"
                           yFract="0.89491474"
                           z3="8.20455"
                           zFract="0.34843923"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.25937"
                           xFract="0.57169876"
                           y3="0.60075"
                           yFract="0.06697145"
                           z3="5.69522"
                           zFract="0.24946248"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53852"
                           xFract="0.57046605"
                           y3="2.8496"
                           yFract="0.31767266"
                           z3="5.81867"
                           zFract="0.24783627"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80775"
                           xFract="0.81726095"
                           y3="0.61472"
                           yFract="0.06852882"
                           z3="5.87285"
                           zFract="0.25046095"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1018"
                           xFract="0.81728529"
                           y3="2.86687"
                           yFract="0.31959791"
                           z3="6.03159"
                           zFract="0.25045014"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38354"
                           xFract="0.64280266"
                           y3="1.27719"
                           yFract="0.14238081"
                           z3="7.96086"
                           zFract="0.35191295"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68353"
                           xFract="0.64281089"
                           y3="3.53997"
                           yFract="0.39463493"
                           z3="8.11901"
                           zFract="0.35183943"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00558"
                           xFract="0.8961432"
                           y3="1.27931"
                           yFract="0.14261714"
                           z3="8.02033"
                           zFract="0.34714746"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2753"
                           xFract="0.89375628"
                           y3="3.53253"
                           yFract="0.39380552"
                           z3="8.17238"
                           zFract="0.34688964"/>
                     <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"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <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"/>
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                  <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.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05372"
                           xFract="0.06755578"
                           y3="0.6177"
                           yFract="0.06886103"
                           z3="5.39578"
                           zFract="0.25033667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35216"
                           xFract="0.06865919"
                           y3="2.85806"
                           yFract="0.31861578"
                           z3="5.50131"
                           zFract="0.24782405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64881"
                           xFract="0.31834508"
                           y3="0.61885"
                           yFract="0.06898924"
                           z3="5.52476"
                           zFract="0.24892794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93083"
                           xFract="0.31831551"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.68095"
                           zFract="0.24886496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23691"
                           xFract="0.14565648"
                           y3="1.27088"
                           yFract="0.14167737"
                           z3="7.54647"
                           zFract="0.34723583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53772"
                           xFract="0.14576841"
                           y3="3.53322"
                           yFract="0.39388244"
                           z3="7.70515"
                           zFract="0.34718567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82557"
                           xFract="0.39536665"
                           y3="1.28027"
                           yFract="0.14272416"
                           z3="7.74704"
                           zFract="0.34920733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08325"
                           xFract="0.39134609"
                           y3="3.54195"
                           yFract="0.39485566"
                           z3="7.88778"
                           zFract="0.34843686"/>
                     <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="3.63045"
                           xFract="0.0675838"
                           y3="5.10258"
                           yFract="0.56883428"
                           z3="5.71273"
                           zFract="0.2503553"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92857"
                           xFract="0.06864073"
                           y3="7.34322"
                           yFract="0.81862024"
                           z3="5.81769"
                           zFract="0.24781627"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22575"
                           xFract="0.31837175"
                           y3="5.10412"
                           yFract="0.56900596"
                           z3="5.84088"
                           zFract="0.24890618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.31840434"
                           y3="7.33619"
                           yFract="0.81783654"
                           z3="5.9977"
                           zFract="0.24887142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81356"
                           xFract="0.14562956"
                           y3="5.75661"
                           yFract="0.64174537"
                           z3="7.86303"
                           zFract="0.34723489"/>
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                           id="a30"
                           x3="6.11535"
                           xFract="0.14584122"
                           y3="8.01886"
                           yFract="0.89394041"
                           z3="8.02084"
                           zFract="0.34714102"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40204"
                           xFract="0.39539453"
                           y3="5.7647"
                           yFract="0.64264724"
                           z3="8.0638"
                           zFract="0.34921851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66056"
                           xFract="0.39144017"
                           y3="8.02665"
                           yFract="0.89480883"
                           z3="8.20557"
                           zFract="0.34849372"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25777"
                           xFract="0.57154465"
                           y3="0.60074"
                           yFract="0.06697034"
                           z3="5.69642"
                           zFract="0.2495237"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53749"
                           xFract="0.57034094"
                           y3="2.85006"
                           yFract="0.31772394"
                           z3="5.81848"
                           zFract="0.24782952"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80593"
                           xFract="0.81712389"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.87215"
                           zFract="0.25043437"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10025"
                           xFract="0.81710992"
                           y3="2.86733"
                           yFract="0.3196492"
                           z3="6.03141"
                           zFract="0.25044536"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38067"
                           xFract="0.64247137"
                           y3="1.27816"
                           yFract="0.14248894"
                           z3="7.96103"
                           zFract="0.35192762"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68094"
                           xFract="0.64246779"
                           y3="3.54164"
                           yFract="0.3948211"
                           z3="8.12084"
                           zFract="0.35193039"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00203"
                           xFract="0.89577505"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="8.02039"
                           zFract="0.34715979"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27205"
                           xFract="0.89345322"
                           y3="3.53233"
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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="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" 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>
                  </property>
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               <molecule id="calculation.position.58">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05289"
                           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"/>
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                           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"
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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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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25664"
                           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="0.46090624"
                           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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                           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="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="72">-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="72">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="72">0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-108.32987284</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-108.31793828</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-108.32589465</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4613</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1660873E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05289"
                        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"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11252"
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                        y3="7.33532"
                        yFract="0.81773955"
                        z3="6.13522"
                        zFract="0.24784252"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.3825"
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                        y3="5.10006"
                        yFract="0.56855335"
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                        zFract="0.25041617"/>
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                        id="a60"
                        x3="12.67494"
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                        y3="7.3506"
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                        z3="6.34755"
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                  <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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                        yFract="0.89497382"
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                        zFract="0.35197967"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57643"
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                        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"
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                        y3="6.31348"
                        yFract="0.70382509"
                        z3="10.24829"
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                  <atom elementType="H"
                        id="a69"
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                        id="a70"
                        x3="7.24001"
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         </module>
      </module>
   </module>
</module>
