<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-14T11:05:33.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05032878"
                        xFract="0.06782075"
                        y3="0.60702529"
                        yFract="0.06767102"
                        z3="5.38210392"
                        zFract="0.24971946"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35043709"
                        xFract="0.06842419"
                        y3="2.85929279"
                        yFract="0.31875321"
                        z3="5.51062918"
                        zFract="0.24826636"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65170512"
                        xFract="0.31887256"
                        y3="0.61439084"
                        yFract="0.06849213"
                        z3="5.51324873"
                        zFract="0.24838428"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94383553"
                        xFract="0.31913428"
                        y3="2.85892466"
                        yFract="0.31871217"
                        z3="5.67363881"
                        zFract="0.24846953"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.1916116"
                        xFract="0.1411708"
                        y3="1.27280556"
                        yFract="0.14189203"
                        z3="7.50844799"
                        zFract="0.3455706"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.45037693"
                        xFract="0.138081"
                        y3="3.51961378"
                        yFract="0.39236562"
                        z3="7.73316913"
                        zFract="0.34878151"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77045471"
                        xFract="0.39252537"
                        y3="1.23549484"
                        yFract="0.13773264"
                        z3="7.75006493"
                        zFract="0.34958377"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0569458"
                        xFract="0.39076218"
                        y3="3.50667654"
                        yFract="0.39092338"
                        z3="8.02815025"
                        zFract="0.35519007"/>
                  <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="3.62512085"
                        xFract="0.06759062"
                        y3="5.09318064"
                        yFract="0.56778644"
                        z3="5.70392914"
                        zFract="0.24997142"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90360364"
                        xFract="0.06714615"
                        y3="7.32667468"
                        yFract="0.81677577"
                        z3="5.85677922"
                        zFract="0.24975898"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23787548"
                        xFract="0.32026299"
                        y3="5.09116978"
                        yFract="0.56756227"
                        z3="5.88476288"
                        zFract="0.25096188"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.48464267"
                        xFract="0.31696441"
                        y3="7.32085219"
                        yFract="0.81612668"
                        z3="5.98608819"
                        zFract="0.24841795"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77496131"
                        xFract="0.14219228"
                        y3="5.75131853"
                        yFract="0.64115548"
                        z3="7.90738352"
                        zFract="0.34944635"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10613965"
                        xFract="0.14516058"
                        y3="8.01508427"
                        yFract="0.89351949"
                        z3="8.00771375"
                        zFract="0.34655501"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.4024049"
                        xFract="0.39398515"
                        y3="5.79071511"
                        yFract="0.6455474"
                        z3="8.14886487"
                        zFract="0.35318478"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68159308"
                        xFract="0.39410533"
                        y3="8.01526888"
                        yFract="0.89354007"
                        z3="8.10810381"
                        zFract="0.34385655"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22023984"
                        xFract="0.56762096"
                        y3="0.60606772"
                        yFract="0.06756427"
                        z3="5.7092018"
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                        id="a42"
                        x3="7.52170437"
                        xFract="0.56756354"
                        y3="2.87259674"
                        yFract="0.32023633"
                        z3="5.88457289"
                        zFract="0.25095368"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.79703238"
                        xFract="0.81699546"
                        y3="0.60084444"
                        yFract="0.06698198"
                        z3="5.85523281"
                        zFract="0.24968441"/>
                  <atom elementType="Cu"
                        id="a44"
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                        xFract="0.81602989"
                        y3="2.84274252"
                        yFract="0.31690819"
                        z3="5.98559556"
                        zFract="0.24839929"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37095213"
                        xFract="0.64181617"
                        y3="1.27304256"
                        yFract="0.14191845"
                        z3="7.90532577"
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                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70962603"
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                        yFract="0.39387679"
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                        y3="1.30126984"
                        yFract="0.14506522"
                        z3="8.0079028"
                        zFract="0.34656225"/>
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                        id="a48"
                        x3="11.27599143"
                        xFract="0.89368146"
                        y3="3.53508089"
                        yFract="0.39408989"
                        z3="8.10776827"
                        zFract="0.34383697"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
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                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                        id="a53"
                        x3="11.52188999"
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                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
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                        y3="8.91133692"
                        yFract="0.9934335"
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                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
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                        xFract="0.56798215"
                        y3="5.09413193"
                        yFract="0.56789249"
                        z3="6.00525381"
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                        y3="7.33114778"
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                        id="a59"
                        x3="11.39737456"
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                        y3="5.12417389"
                        yFract="0.57124156"
                        z3="6.14130056"
                        zFract="0.24811461"/>
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                        id="a60"
                        x3="12.7024082"
                        xFract="0.8196322"
                        y3="7.35155705"
                        yFract="0.81954965"
                        z3="6.34402121"
                        zFract="0.25018714"/>
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                        id="a61"
                        x3="9.97903764"
                        xFract="0.64394223"
                        y3="5.77472261"
                        yFract="0.64376456"
                        z3="8.27442217"
                        zFract="0.35169656"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25004164"
                        xFract="0.64249067"
                        y3="8.01333373"
                        yFract="0.89332434"
                        z3="8.34330409"
                        zFract="0.34753809"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55416353"
                        xFract="0.89372345"
                        y3="5.75927397"
                        yFract="0.64204235"
                        z3="8.34219"
                        zFract="0.34748703"/>
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                        y3="8.01556588"
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                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a72" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H4Cl5Cu64">
                  <atomArray count="4 5 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4244.208999999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">743.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 5 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                           z3="1.43209"
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                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.48969"
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                           z3="3.64797"
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                           y3="2.18366"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.3821"
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                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           y3="0.61439"
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                           z3="5.51325"
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                           z3="5.67364"
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                           yFract="0.14189252"
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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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
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                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           zFract="0.1500041"/>
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                           z3="3.64797"
                           zFract="0.15000422"/>
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06767155"
                           z3="5.3821"
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                           y3="2.85929"
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                           z3="5.51063"
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                           z3="5.51325"
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                           z3="7.50845"
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                           zFract="0.1500042"/>
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                           yFract="0.56778637"
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                           z3="5.88476"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
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                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
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                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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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"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
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                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           id="a41"
                           x3="6.22024"
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                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.56663"
                           zFract="0.43950845"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
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                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
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                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
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                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
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                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
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                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
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                           id="a73"
                           x3="8.65742"
                           xFract="0.46853591"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38993363"/>
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
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                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
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                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
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                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
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                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
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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"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.81612644"
                           z3="5.98609"
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                           y3="8.01527"
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                           z3="8.1081"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.16162"
                           xFract="0.10810317"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.4385288"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
                           zFract="0.38870748"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.60841"
                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.65742"
                           xFract="0.46853591"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38993363"/>
                  </atomArray>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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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"
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                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
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                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
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                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
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                           xFract="0.39252518"
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                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
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                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
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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"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11114708"
                           y3="7.01826"
                           yFract="0.78239378"
                           z3="9.86599"
                           zFract="0.43850449"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
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                  <formula concise="H4Cl5Cu64">
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
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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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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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"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.20">
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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"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
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                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
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                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
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                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
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                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           y3="0.60703"
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                           z3="5.3821"
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                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           y3="2.85892"
                           yFract="0.31871165"
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                           zFract="0.24846958"/>
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                           yFract="0.14189252"
                           z3="7.50845"
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                           yFract="0.3923652"
                           z3="7.73317"
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                           z3="7.75006"
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                           y3="8.23857"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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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                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           id="a26"
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                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
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                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="1.51089"
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                           y3="3.75345"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="2.18366"
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                           z3="3.80624"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56762085"
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                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
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                           y3="2.8726"
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                           z3="5.88457"
                           zFract="0.25095355"/>
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                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
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                           zFract="0.24968429"/>
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                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
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                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
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                           xFract="0.64571145"
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                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
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                           xFract="0.89367097"
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                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
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                           z3="8.10777"
                           zFract="0.34383706"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.22">
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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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                           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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
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                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
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                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
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                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
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                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
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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"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56778637"
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                           yFract="0.81677525"
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                           xFract="0.32026341"
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                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
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                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
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                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
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                           y3="8.01527"
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                           z3="8.1081"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                           xFract="0.74343314"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46797973"
                           y3="4.22785"
                           yFract="0.47131961"
                           z3="9.98613"
                           zFract="0.44280312"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
                           zFract="0.38870748"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.60841"
                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.65742"
                           xFract="0.46853591"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38993363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           zFract="0.05000401"/>
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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"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
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                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
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                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
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                           yFract="0.1377321"
                           z3="7.75006"
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                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.81612644"
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="10.00613"
                           zFract="0.44377951"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
                           zFract="0.38870748"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
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                           xFract="0.74343333"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <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 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
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                           z3="1.43209"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.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"/>
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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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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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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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
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                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           id="a41"
                           x3="6.22024"
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                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
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                           x3="5.99176"
                           xFract="0.47555074"
                           y3="1.86634"
                           yFract="0.20805909"
                           z3="8.67764"
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                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
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                           id="a72"
                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
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                           id="a73"
                           x3="8.65742"
                           xFract="0.46853591"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38993363"/>
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.37">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
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                           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"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
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                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
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                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
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                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
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                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
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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"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
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                           y3="8.01508"
                           yFract="0.89351901"
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                           y3="5.79072"
                           yFract="0.64554795"
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                           y3="8.01527"
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                           z3="8.1081"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.65764"
                           zFract="0.38776449"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.60841"
                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.65742"
                           xFract="0.46853591"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38993363"/>
                  </atomArray>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
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                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
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                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
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                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
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                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
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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"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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="0.99343384"
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
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                  <formula concise="H4Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
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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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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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"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a72" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.48">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
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                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
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                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
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                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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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"/>
                     <atom elementType="Cu"
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                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
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                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           y3="2.85892"
                           yFract="0.31871165"
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                           zFract="0.24846958"/>
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                           z3="7.50845"
                           zFract="0.34557069"/>
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                           yFract="0.3923652"
                           z3="7.73317"
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                           xFract="0.39252518"
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                           z3="7.75006"
                           zFract="0.34958356"/>
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                           z3="8.02815"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
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                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
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                           id="a27"
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                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
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                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
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                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
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                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
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                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
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                           xFract="0.39410497"
                           y3="8.01527"
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                           z3="8.1081"
                           zFract="0.34385638"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           z3="1.74864"
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                           y3="1.51089"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           z3="3.80624"
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                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
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                           xFract="0.56756294"
                           y3="2.8726"
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                           z3="5.88457"
                           zFract="0.25095355"/>
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                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
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                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
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                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
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                           xFract="0.64571145"
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                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
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                           xFract="0.89367097"
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                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
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                           zFract="0.34383706"/>
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                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.50">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
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                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
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                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
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                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
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                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
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                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.56778637"
                           z3="5.70393"
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                           yFract="0.81677525"
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                           y3="5.09117"
                           yFract="0.56756229"
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                           zFract="0.25096173"/>
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                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
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                           yFract="0.64115564"
                           z3="7.90738"
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                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
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                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
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                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
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                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
                           zFract="0.38870748"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.60841"
                           xFract="0.20970746"
                           y3="4.24559"
                           yFract="0.47329726"
                           z3="8.68233"
                           zFract="0.38898008"/>
                     <atom elementType="H"
                           id="a72"
                           x3="10.06517"
                           xFract="0.73957267"
                           y3="4.20255"
                           yFract="0.46849917"
                           z3="9.03493"
                           zFract="0.38993136"/>
                     <atom elementType="H"
                           id="a73"
                           x3="8.67742"
                           xFract="0.4704692"
                           y3="6.63285"
                           yFract="0.73942838"
                           z3="9.03491"
                           zFract="0.38987592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                  <formula concise="H4Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.52">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
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                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
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                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
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                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
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                           y3="1.27281"
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                           z3="7.50845"
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                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
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                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
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                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           yFract="0.81612644"
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                           yFract="0.64115564"
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
                           yFract="0.1850062"
                           z3="9.58663"
                           zFract="0.44045144"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.18162"
                           xFract="0.11003646"
                           y3="7.03826"
                           yFract="0.78462338"
                           z3="9.86599"
                           zFract="0.43847109"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.6860"
                           xFract="0.78446463"
                           y3="0.99338"
                           yFract="0.11074174"
                           z3="9.86815"
                           zFract="0.43855662"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.27006"
                           xFract="0.46909035"
                           y3="4.20785"
                           yFract="0.46909001"
                           z3="9.98613"
                           zFract="0.44283652"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.75451"
                           xFract="0.75841885"
                           y3="6.80385"
                           yFract="0.75849141"
                           z3="10.27995"
                           zFract="0.43941447"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.99176"
                           xFract="0.47444012"
                           y3="1.88634"
                           yFract="0.21028869"
                           z3="8.67764"
                           zFract="0.38870748"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a72" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a72" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a73" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H4Cl5Cu64">
                     <atomArray count="4 5 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05033"
                           xFract="0.06782061"
                           y3="0.60703"
                           yFract="0.06767155"
                           z3="5.3821"
                           zFract="0.24971926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.06842463"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51063"
                           zFract="0.24826639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65171"
                           xFract="0.31887308"
                           y3="0.61439"
                           yFract="0.06849204"
                           z3="5.51325"
                           zFract="0.24838433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94384"
                           xFract="0.31913497"
                           y3="2.85892"
                           yFract="0.31871165"
                           z3="5.67364"
                           zFract="0.24846958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.1411704"
                           y3="1.27281"
                           yFract="0.14189252"
                           z3="7.50845"
                           zFract="0.34557069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45038"
                           xFract="0.13808151"
                           y3="3.51961"
                           yFract="0.3923652"
                           z3="7.73317"
                           zFract="0.34878155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.39252518"
                           y3="1.23549"
                           yFract="0.1377321"
                           z3="7.75006"
                           zFract="0.34958356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05695"
                           xFract="0.39076239"
                           y3="3.50668"
                           yFract="0.39092377"
                           z3="8.02815"
                           zFract="0.35519004"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62512"
                           xFract="0.06759057"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.70393"
                           zFract="0.24997146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9036"
                           xFract="0.06714606"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="5.85678"
                           zFract="0.24975903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23788"
                           xFract="0.32026341"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.88476"
                           zFract="0.25096173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48464"
                           xFract="0.31696427"
                           y3="7.32085"
                           yFract="0.81612644"
                           z3="5.98609"
                           zFract="0.24841805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77496"
                           xFract="0.14219207"
                           y3="5.75132"
                           yFract="0.64115564"
                           z3="7.90738"
                           zFract="0.34944619"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10614"
                           xFract="0.14516085"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.00771"
                           zFract="0.34655484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4024"
                           xFract="0.39398441"
                           y3="5.79072"
                           yFract="0.64554795"
                           z3="8.14886"
                           zFract="0.35318456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68159"
                           xFract="0.39410497"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.1081"
                           zFract="0.34385638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22024"
                           xFract="0.56762085"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.7092"
                           zFract="0.25022566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5217"
                           xFract="0.56756294"
                           y3="2.8726"
                           yFract="0.32023669"
                           z3="5.88457"
                           zFract="0.25095355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79703"
                           xFract="0.81699548"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.85523"
                           zFract="0.24968429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07495"
                           xFract="0.81602981"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.9856"
                           zFract="0.24839951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37095"
                           xFract="0.64181611"
                           y3="1.27304"
                           yFract="0.14191816"
                           z3="7.90533"
                           zFract="0.34933799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70963"
                           xFract="0.64571145"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="8.15037"
                           zFract="0.35325408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99262"
                           xFract="0.89367097"
                           y3="1.30127"
                           yFract="0.14506524"
                           z3="8.0079"
                           zFract="0.34656212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27599"
                           xFract="0.89368137"
                           y3="3.53508"
                           yFract="0.39408979"
                           z3="8.10777"
                           zFract="0.34383706"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80225"
                           xFract="0.56798267"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="6.00525"
                           zFract="0.24923832"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12035"
                           xFract="0.57117198"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.14236"
                           zFract="0.24816354"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39737"
                           xFract="0.81717058"
                           y3="5.12417"
                           yFract="0.57124113"
                           z3="6.1413"
                           zFract="0.2481146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70241"
                           xFract="0.81963221"
                           y3="7.35156"
                           yFract="0.81954998"
                           z3="6.34402"
                           zFract="0.25018707"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97904"
                           xFract="0.6439426"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.27442"
                           zFract="0.35169646"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25004"
                           xFract="0.64249072"
                           y3="8.01333"
                           yFract="0.89332392"
                           z3="8.3433"
                           zFract="0.34753791"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55416"
                           xFract="0.89372333"
                           y3="5.75927"
                           yFract="0.64204191"
                           z3="8.34219"
                           zFract="0.34748705"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85333"
                           xFract="0.89401214"
                           y3="8.01557"
                           yFract="0.89357364"
                           z3="8.57119"
                           zFract="0.35076726"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.04369"
                           xFract="0.20206021"
                           y3="1.65955"
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                  <formula concise="H4Cl5Cu64">
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                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
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                  <bond atomRefs2="a44 a48" order="S"/>
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                  <bond atomRefs2="a45 a70" order="S"/>
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                  <bond atomRefs2="a46 a68" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a72" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H4Cl5Cu64">
                  <atomArray count="4 5 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4244.208999999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
