<?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">2025-08-19T15:45:56.000</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="1.03778495"
                        xFract="0.06621627"
                        y3="0.61408325"
                        yFract="0.06845784"
                        z3="5.37917797"
                        zFract="0.24960591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3350324"
                        xFract="0.0668772"
                        y3="2.8603355"
                        yFract="0.31886945"
                        z3="5.5495184"
                        zFract="0.25014268"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64672522"
                        xFract="0.31862528"
                        y3="0.61017519"
                        yFract="0.06802217"
                        z3="5.53422197"
                        zFract="0.24939457"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91282652"
                        xFract="0.31564977"
                        y3="2.86769522"
                        yFract="0.31968991"
                        z3="5.68565718"
                        zFract="0.24911102"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23762899"
                        xFract="0.14323286"
                        y3="1.31577588"
                        yFract="0.14668235"
                        z3="7.52087713"
                        zFract="0.34595208"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52214395"
                        xFract="0.14488819"
                        y3="3.52195725"
                        yFract="0.39262687"
                        z3="7.71989072"
                        zFract="0.34794444"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79239126"
                        xFract="0.3923624"
                        y3="1.27661513"
                        yFract="0.14231672"
                        z3="7.67185436"
                        zFract="0.3457642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09432286"
                        xFract="0.3930283"
                        y3="3.53093171"
                        yFract="0.39362734"
                        z3="7.8969574"
                        zFract="0.34885602"/>
                  <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="3.65498465"
                        xFract="0.06956375"
                        y3="5.1096334"
                        yFract="0.56962059"
                        z3="5.68425093"
                        zFract="0.24892995"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93604507"
                        xFract="0.06886825"
                        y3="7.35213492"
                        yFract="0.81961407"
                        z3="5.85883972"
                        zFract="0.24972"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2237818"
                        xFract="0.31987313"
                        y3="5.07365709"
                        yFract="0.56560996"
                        z3="5.84279039"
                        zFract="0.24905281"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51083288"
                        xFract="0.31795051"
                        y3="7.3486846"
                        yFract="0.81922943"
                        z3="6.00780323"
                        zFract="0.24931975"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79334323"
                        xFract="0.14210164"
                        y3="5.78494868"
                        yFract="0.64490456"
                        z3="7.85467993"
                        zFract="0.34685219"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08370128"
                        xFract="0.14198219"
                        y3="8.03326138"
                        yFract="0.89554587"
                        z3="8.06901252"
                        zFract="0.34947961"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39115099"
                        xFract="0.39448301"
                        y3="5.7621597"
                        yFract="0.64236405"
                        z3="8.01073039"
                        zFract="0.34675196"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67111424"
                        xFract="0.3925519"
                        y3="8.02500213"
                        yFract="0.89462513"
                        z3="8.21080202"
                        zFract="0.34871271"/>
                  <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="6.23941725"
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                        y3="0.60094239"
                        yFract="0.0669929"
                        z3="5.70386722"
                        zFract="0.24992745"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50774315"
                        xFract="0.56814937"
                        y3="2.83774448"
                        yFract="0.31635101"
                        z3="5.86599749"
                        zFract="0.25017635"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82003628"
                        xFract="0.81714052"
                        y3="0.63827572"
                        yFract="0.07115481"
                        z3="5.85338979"
                        zFract="0.24946862"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.12705904"
                        xFract="0.81981607"
                        y3="2.865265"
                        yFract="0.31941899"
                        z3="6.01440789"
                        zFract="0.24956981"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39068559"
                        xFract="0.64366255"
                        y3="1.27414365"
                        yFract="0.1420412"
                        z3="7.93430248"
                        zFract="0.35064524"/>
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                        id="a46"
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                        z3="7.98349351"
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                        id="a47"
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                        xFract="0.89204307"
                        y3="1.31005798"
                        yFract="0.14604492"
                        z3="8.06448701"
                        zFract="0.34924952"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24623185"
                        xFract="0.89030846"
                        y3="3.5440183"
                        yFract="0.39508623"
                        z3="8.26904337"
                        zFract="0.35151197"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        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"
                        x3="8.79588722"
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                        y3="5.10423107"
                        yFract="0.56901834"
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                        id="a59"
                        x3="11.38218512"
                        xFract="0.81731183"
                        y3="5.09519356"
                        yFract="0.56801084"
                        z3="6.16474934"
                        zFract="0.24931244"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67110519"
                        xFract="0.81756231"
                        y3="7.33434146"
                        yFract="0.81763046"
                        z3="6.32312968"
                        zFract="0.24932119"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96259758"
                        xFract="0.64279864"
                        y3="5.76669864"
                        yFract="0.64287005"
                        z3="8.14958335"
                        zFract="0.3458713"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25643185"
                        xFract="0.64389738"
                        y3="7.99912541"
                        yFract="0.8917404"
                        z3="8.42601912"
                        zFract="0.35144336"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57189682"
                        xFract="0.89330034"
                        y3="5.79776213"
                        yFract="0.646333"
                        z3="8.30957973"
                        zFract="0.34583402"/>
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               </bondArray>
               <formula concise="HCl7Cu64">
                  <atomArray count="1 7 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4315.114999999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">754.0000</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 7 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.03761"
                           xFract="0.06618954"
                           y3="0.61426"
                           yFract="0.06847754"
                           z3="5.37994"
                           zFract="0.24964205"/>
                     <atom elementType="Cu"
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                           x3="2.3330"
                           xFract="0.0665983"
                           y3="2.86182"
                           yFract="0.31903494"
                           z3="5.54497"
                           zFract="0.24993161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64739"
                           xFract="0.31881755"
                           y3="0.60787"
                           yFract="0.06776519"
                           z3="5.52974"
                           zFract="0.24918518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91574"
                           xFract="0.3158173"
                           y3="2.86975"
                           yFract="0.31991898"
                           z3="5.68134"
                           zFract="0.24889563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24789"
                           xFract="0.14380969"
                           y3="1.32325"
                           yFract="0.14751556"
                           z3="7.5328"
                           zFract="0.34647215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51819"
                           xFract="0.14485956"
                           y3="3.51559"
                           yFract="0.39191705"
                           z3="7.72383"
                           zFract="0.34815222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7860"
                           xFract="0.39187871"
                           y3="1.2742"
                           yFract="0.14204748"
                           z3="7.67053"
                           zFract="0.34572423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09809"
                           xFract="0.39324539"
                           y3="3.53358"
                           yFract="0.39392257"
                           z3="7.89561"
                           zFract="0.3487772"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.65486"
                           xFract="0.06957021"
                           y3="5.1093"
                           yFract="0.56958342"
                           z3="5.6850"
                           zFract="0.24896618"/>
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                           id="a26"
                           x3="4.93554"
                           xFract="0.06880415"
                           y3="7.35241"
                           yFract="0.81964474"
                           z3="5.85836"
                           zFract="0.24969838"/>
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                           id="a27"
                           x3="6.22348"
                           xFract="0.3198599"
                           y3="5.07337"
                           yFract="0.56557796"
                           z3="5.84328"
                           zFract="0.24907725"/>
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                           id="a28"
                           x3="7.51066"
                           xFract="0.3179024"
                           y3="7.34925"
                           yFract="0.81929246"
                           z3="6.00854"
                           zFract="0.24935404"/>
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                           id="a29"
                           x3="4.79277"
                           xFract="0.14210446"
                           y3="5.7839"
                           yFract="0.64478765"
                           z3="7.85376"
                           zFract="0.34681222"/>
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                           x3="6.08497"
                           xFract="0.14200495"
                           y3="8.03506"
                           yFract="0.89574638"
                           z3="8.0689"
                           zFract="0.34946764"/>
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                           id="a31"
                           x3="7.39125"
                           xFract="0.394502"
                           y3="5.76199"
                           yFract="0.64234513"
                           z3="8.01086"
                           zFract="0.34675807"/>
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                           id="a32"
                           x3="8.67088"
                           xFract="0.39273428"
                           y3="8.02131"
                           yFract="0.89421353"
                           z3="8.21043"
                           zFract="0.34870201"/>
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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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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23936"
                           xFract="0.5697384"
                           y3="0.60122"
                           yFract="0.06702385"
                           z3="5.70491"
                           zFract="0.24997632"/>
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                           id="a42"
                           x3="7.50692"
                           xFract="0.56809115"
                           y3="2.83736"
                           yFract="0.31630815"
                           z3="5.86641"
                           zFract="0.25019882"/>
                     <atom elementType="Cu"
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                           x3="8.82006"
                           xFract="0.81715868"
                           y3="0.63799"
                           yFract="0.07112296"
                           z3="5.85273"
                           zFract="0.24943792"/>
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                           zFract="0.15000422"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03682"
                           xFract="0.06606931"
                           y3="0.61505"
                           yFract="0.06856561"
                           z3="5.38338"
                           zFract="0.2498052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32388"
                           xFract="0.06534633"
                           y3="2.86849"
                           yFract="0.31977851"
                           z3="5.52449"
                           zFract="0.24898116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6504"
                           xFract="0.31968492"
                           y3="0.59749"
                           yFract="0.06660803"
                           z3="5.5096"
                           zFract="0.24824424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92886"
                           xFract="0.31657354"
                           y3="2.87897"
                           yFract="0.32094682"
                           z3="5.66191"
                           zFract="0.24792626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29405"
                           xFract="0.14640255"
                           y3="1.35691"
                           yFract="0.15126797"
                           z3="7.58644"
                           zFract="0.34881184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50038"
                           xFract="0.14472894"
                           y3="3.48694"
                           yFract="0.38872316"
                           z3="7.74157"
                           zFract="0.34908789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75721"
                           xFract="0.38969769"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.66457"
                           zFract="0.3455444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11502"
                           xFract="0.39421888"
                           y3="3.54552"
                           yFract="0.39525364"
                           z3="7.88955"
                           zFract="0.34842268"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.65429"
                           xFract="0.06959786"
                           y3="5.10781"
                           yFract="0.56941732"
                           z3="5.6884"
                           zFract="0.24913063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93327"
                           xFract="0.06851642"
                           y3="7.35364"
                           yFract="0.81978186"
                           z3="5.85618"
                           zFract="0.24960009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22213"
                           xFract="0.31979993"
                           y3="5.0721"
                           yFract="0.56543638"
                           z3="5.8455"
                           zFract="0.24918793"/>
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                           id="a28"
                           x3="7.50989"
                           xFract="0.31768581"
                           y3="7.35181"
                           yFract="0.81957785"
                           z3="6.01186"
                           zFract="0.24950853"/>
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                           id="a29"
                           x3="4.79021"
                           xFract="0.14212022"
                           y3="5.77916"
                           yFract="0.64425924"
                           z3="7.8496"
                           zFract="0.34663138"/>
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                           id="a30"
                           x3="6.09071"
                           xFract="0.14211167"
                           y3="8.04313"
                           yFract="0.89664602"
                           z3="8.06838"
                           zFract="0.34941308"/>
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                           id="a31"
                           x3="7.39168"
                           xFract="0.39458577"
                           y3="5.76123"
                           yFract="0.64226041"
                           z3="8.01142"
                           zFract="0.3467845"/>
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                           id="a32"
                           x3="8.66983"
                           xFract="0.39355516"
                           y3="8.0047"
                           yFract="0.89236185"
                           z3="8.20874"
                           zFract="0.3486531"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.2391"
                           xFract="0.56964385"
                           y3="0.60247"
                           yFract="0.0671632"
                           z3="5.70962"
                           zFract="0.25019706"/>
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                           x3="7.50322"
                           xFract="0.56783012"
                           y3="2.83562"
                           yFract="0.31611417"
                           z3="5.86827"
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                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61469"
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                           z3="5.3818"
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                           y3="2.86543"
                           yFract="0.31943738"
                           z3="5.53387"
                           zFract="0.24941647"/>
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                           z3="5.51882"
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                           yFract="0.32047638"
                           z3="5.67081"
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                           z3="7.56187"
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                           z3="7.73345"
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                           xFract="0.3906963"
                           y3="1.26832"
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                           z3="7.6673"
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                           zFract="0.05000415"/>
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                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.65455"
                           xFract="0.06958523"
                           y3="5.10849"
                           yFract="0.56949312"
                           z3="5.68684"
                           zFract="0.24905519"/>
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                           xFract="0.0686486"
                           y3="7.35307"
                           yFract="0.81971831"
                           z3="5.85717"
                           zFract="0.24964472"/>
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                           xFract="0.31982765"
                           y3="5.07268"
                           yFract="0.56550103"
                           z3="5.84449"
                           zFract="0.24913756"/>
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                           xFract="0.31778558"
                           y3="7.35064"
                           yFract="0.81944742"
                           z3="6.01034"
                           zFract="0.24943777"/>
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                           xFract="0.14211378"
                           y3="5.78133"
                           yFract="0.64450115"
                           z3="7.8515"
                           zFract="0.34671394"/>
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                           xFract="0.14206291"
                           y3="8.03943"
                           yFract="0.89623355"
                           z3="8.06862"
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                           z3="8.01116"
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                           xFract="0.39317897"
                           y3="8.01231"
                           yFract="0.89321022"
                           z3="8.20951"
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                           xFract="0.66843382"
                           y3="1.51089"
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                           y3="3.75345"
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                           xFract="0.9184344"
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                           z3="1.74864"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           z3="4.1228"
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                           xFract="0.56968711"
                           y3="0.6019"
                           yFract="0.06709965"
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                           z3="5.86742"
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                           xFract="0.81720294"
                           y3="0.63728"
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                           z3="5.85113"
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                           xFract="0.8201146"
                           y3="2.86332"
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                           z3="6.01728"
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                           xFract="0.6434766"
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                           z3="7.92807"
                           zFract="0.35036453"/>
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                           yFract="0.39597714"
                           z3="7.98452"
                           zFract="0.34555622"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.8">
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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="1.03897"
                           xFract="0.06624771"
                           y3="0.61558"
                           yFract="0.0686247"
                           z3="5.38504"
                           zFract="0.24987638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32728"
                           xFract="0.06583992"
                           y3="2.86552"
                           yFract="0.31944742"
                           z3="5.53177"
                           zFract="0.24931956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.31924598"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.51613"
                           zFract="0.24855335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92399"
                           xFract="0.31628992"
                           y3="2.8756"
                           yFract="0.32057113"
                           z3="5.66976"
                           zFract="0.24831606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25481"
                           xFract="0.14412932"
                           y3="1.32954"
                           yFract="0.14821677"
                           z3="7.55918"
                           zFract="0.34768548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51001"
                           xFract="0.14443591"
                           y3="3.50898"
                           yFract="0.39118017"
                           z3="7.73471"
                           zFract="0.34869985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78219"
                           xFract="0.39163369"
                           y3="1.27198"
                           yFract="0.1418"
                           z3="7.67905"
                           zFract="0.34614065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1042"
                           xFract="0.39377492"
                           y3="3.53468"
                           yFract="0.3940452"
                           z3="7.90025"
                           zFract="0.3489765"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.65431"
                           xFract="0.06961478"
                           y3="5.10754"
                           yFract="0.56938722"
                           z3="5.68797"
                           zFract="0.24911075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93409"
                           xFract="0.06861901"
                           y3="7.35322"
                           yFract="0.81973503"
                           z3="5.85698"
                           zFract="0.24963614"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31980682"
                           y3="5.07356"
                           yFract="0.56559914"
                           z3="5.84431"
                           zFract="0.24912676"/>
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                           id="a28"
                           x3="7.5097"
                           xFract="0.31772964"
                           y3="7.35069"
                           yFract="0.81945299"
                           z3="6.01061"
                           zFract="0.24945201"/>
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                           id="a29"
                           x3="4.79096"
                           xFract="0.14218939"
                           y3="5.77922"
                           yFract="0.64426593"
                           z3="7.85252"
                           zFract="0.34676679"/>
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                           x3="6.09012"
                           xFract="0.14208129"
                           y3="8.04265"
                           yFract="0.89659251"
                           z3="8.07036"
                           zFract="0.34950894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39113"
                           xFract="0.39448763"
                           y3="5.76204"
                           yFract="0.64235071"
                           z3="8.01244"
                           zFract="0.34683283"/>
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                           id="a32"
                           x3="8.66948"
                           xFract="0.39322757"
                           y3="8.00999"
                           yFract="0.89295158"
                           z3="8.20976"
                           zFract="0.34869337"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23893"
                           xFract="0.56964075"
                           y3="0.60223"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           xFract="0.16843372"
                           y3="3.75345"
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                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           xFract="0.06661604"
                           y3="0.61826"
                           yFract="0.06892346"
                           z3="5.39473"
                           zFract="0.25031335"/>
                     <atom elementType="Cu"
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                           xFract="0.06560233"
                           y3="2.86576"
                           yFract="0.31947417"
                           z3="5.52548"
                           zFract="0.24902928"/>
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                           x3="3.64458"
                           xFract="0.31912178"
                           y3="0.5975"
                           yFract="0.06660914"
                           z3="5.50804"
                           zFract="0.24818746"/>
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                           xFract="0.3164785"
                           y3="2.87814"
                           yFract="0.32085429"
                           z3="5.6666"
                           zFract="0.24815299"/>
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                           y3="1.29369"
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                           zFract="0.34752154"/>
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                           xFract="0.14337812"
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                           yFract="0.39416337"
                           z3="7.7385"
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                           xFract="0.39444506"
                           y3="1.28294"
                           yFract="0.14302181"
                           z3="7.7143"
                           zFract="0.34768228"/>
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                           xFract="0.39378381"
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                           z3="7.92405"
                           zFract="0.35015211"/>
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.65357"
                           xFract="0.06970152"
                           y3="5.10469"
                           yFract="0.5690695"
                           z3="5.69136"
                           zFract="0.24927748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93344"
                           xFract="0.06853174"
                           y3="7.35366"
                           yFract="0.81978409"
                           z3="5.8564"
                           zFract="0.24960994"/>
                     <atom elementType="Cu"
                           id="a27"
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                           xFract="0.31974598"
                           y3="5.07617"
                           yFract="0.5658901"
                           z3="5.84379"
                           zFract="0.24909537"/>
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                           id="a28"
                           x3="7.50808"
                           xFract="0.31756416"
                           y3="7.35085"
                           yFract="0.81947083"
                           z3="6.01144"
                           zFract="0.24949555"/>
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                           id="a29"
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                           xFract="0.1424191"
                           y3="5.77289"
                           yFract="0.64356026"
                           z3="7.85558"
                           zFract="0.34692528"/>
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                           xFract="0.14213548"
                           y3="8.05231"
                           yFract="0.8976694"
                           z3="8.07559"
                           zFract="0.34972177"/>
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                           x3="7.39009"
                           xFract="0.39431046"
                           y3="5.76342"
                           yFract="0.64250455"
                           z3="8.01627"
                           zFract="0.34701411"/>
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                           xFract="0.39337296"
                           y3="8.00302"
                           yFract="0.89217457"
                           z3="8.21051"
                           zFract="0.34874758"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.91843449"
                           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"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="0.60323"
                           yFract="0.06724792"
                           z3="5.71034"
                           zFract="0.25023273"/>
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                           y3="2.8353"
                           yFract="0.3160785"
                           z3="5.86613"
                           zFract="0.25019082"/>
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                           xFract="0.81719352"
                           y3="0.63644"
                           yFract="0.07095016"
                           z3="5.8495"
                           zFract="0.24928974"/>
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                           xFract="0.81996506"
                           y3="2.86187"
                           yFract="0.31904052"
                           z3="6.01858"
                           zFract="0.24977337"/>
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                           xFract="0.64165601"
                           y3="1.27554"
                           yFract="0.14219686"
                           z3="7.93876"
                           zFract="0.35091066"/>
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                           xFract="0.63970026"
                           y3="3.55017"
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                           z3="7.9880"
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                           z3="8.26881"
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04542"
                           xFract="0.06669127"
                           y3="0.61882"
                           yFract="0.06898589"
                           z3="5.39672"
                           zFract="0.25040307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32448"
                           xFract="0.0655526"
                           y3="2.86582"
                           yFract="0.31948086"
                           z3="5.52419"
                           zFract="0.24896975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64389"
                           xFract="0.31909618"
                           y3="0.59676"
                           yFract="0.06652665"
                           z3="5.50638"
                           zFract="0.24811242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9281"
                           xFract="0.31651729"
                           y3="2.87866"
                           yFract="0.32091226"
                           z3="5.66595"
                           zFract="0.24811945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18935"
                           xFract="0.14020171"
                           y3="1.28632"
                           yFract="0.14339862"
                           z3="7.54945"
                           zFract="0.34748778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51535"
                           xFract="0.14316066"
                           y3="3.54124"
                           yFract="0.39477651"
                           z3="7.73928"
                           zFract="0.34884604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82484"
                           xFract="0.39502232"
                           y3="1.2852"
                           yFract="0.14327376"
                           z3="7.72154"
                           zFract="0.34799889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09313"
                           xFract="0.39378548"
                           y3="3.51522"
                           yFract="0.3918758"
                           z3="7.92894"
                           zFract="0.35039367"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.65342"
                           xFract="0.06971922"
                           y3="5.10411"
                           yFract="0.56900484"
                           z3="5.69206"
                           zFract="0.24931188"/>
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                           id="a26"
                           x3="4.93331"
                           xFract="0.06851418"
                           y3="7.35375"
                           yFract="0.81979412"
                           z3="5.85629"
                           zFract="0.24960498"/>
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                           id="a27"
                           x3="6.22408"
                           xFract="0.31973242"
                           y3="5.07671"
                           yFract="0.5659503"
                           z3="5.84368"
                           zFract="0.2490888"/>
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                           id="a28"
                           x3="7.50774"
                           xFract="0.31752962"
                           y3="7.35088"
                           yFract="0.81947417"
                           z3="6.01161"
                           zFract="0.2495045"/>
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                           x3="4.78944"
                           xFract="0.14246616"
                           y3="5.77159"
                           yFract="0.64341534"
                           z3="7.85621"
                           zFract="0.34695791"/>
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                           id="a30"
                           x3="6.09749"
                           xFract="0.14214733"
                           y3="8.05429"
                           yFract="0.89789013"
                           z3="8.07666"
                           zFract="0.34976528"/>
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                           x3="7.38988"
                           xFract="0.39427462"
                           y3="5.7637"
                           yFract="0.64253576"
                           z3="8.01706"
                           zFract="0.34705149"/>
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                           id="a32"
                           x3="8.66647"
                           xFract="0.39340307"
                           y3="8.00159"
                           yFract="0.89201515"
                           z3="8.21066"
                           zFract="0.34875852"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
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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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                           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"
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0431"
                           xFract="0.06652088"
                           y3="0.61785"
                           yFract="0.06887776"
                           z3="5.39181"
                           zFract="0.25017988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32551"
                           xFract="0.06574656"
                           y3="2.86412"
                           yFract="0.31929135"
                           z3="5.52871"
                           zFract="0.24918273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64636"
                           xFract="0.31917723"
                           y3="0.5996"
                           yFract="0.06684325"
                           z3="5.51587"
                           zFract="0.248548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92761"
                           xFract="0.31657154"
                           y3="2.87683"
                           yFract="0.32070825"
                           z3="5.67147"
                           zFract="0.24838419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18746"
                           xFract="0.14020727"
                           y3="1.28293"
                           yFract="0.1430207"
                           z3="7.54212"
                           zFract="0.34715329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51143"
                           xFract="0.142704"
                           y3="3.54264"
                           yFract="0.39493258"
                           z3="7.73624"
                           zFract="0.34871167"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82184"
                           xFract="0.39456628"
                           y3="1.28819"
                           yFract="0.14360708"
                           z3="7.73226"
                           zFract="0.348508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09353"
                           xFract="0.39366366"
                           y3="3.51811"
                           yFract="0.39219798"
                           z3="7.93311"
                           zFract="0.3505843"/>
                     <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="3.6535"
                           xFract="0.06970086"
                           y3="5.10458"
                           yFract="0.56905724"
                           z3="5.69112"
                           zFract="0.24926655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93316"
                           xFract="0.06846969"
                           y3="7.35429"
                           yFract="0.81985432"
                           z3="5.85855"
                           zFract="0.24971107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22456"
                           xFract="0.31986545"
                           y3="5.07515"
                           yFract="0.56577639"
                           z3="5.84733"
                           zFract="0.24926211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50683"
                           xFract="0.31749608"
                           y3="7.3499"
                           yFract="0.81936492"
                           z3="6.01187"
                           zFract="0.24952102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79028"
                           xFract="0.14249849"
                           y3="5.77247"
                           yFract="0.64351344"
                           z3="7.85478"
                           zFract="0.34688659"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09229"
                           xFract="0.14218777"
                           y3="8.04451"
                           yFract="0.89679986"
                           z3="8.07253"
                           zFract="0.34960189"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39027"
                           xFract="0.3944256"
                           y3="5.76166"
                           yFract="0.64230834"
                           z3="8.01467"
                           zFract="0.34694109"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66943"
                           xFract="0.39343209"
                           y3="8.00622"
                           yFract="0.8925313"
                           z3="8.2089"
                           zFract="0.34865926"/>
                     <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="6.2358"
                           xFract="0.56924712"
                           y3="0.60387"
                           yFract="0.06731927"
                           z3="5.71203"
                           zFract="0.25031787"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50611"
                           xFract="0.5680756"
                           y3="2.83623"
                           yFract="0.31618218"
                           z3="5.86844"
                           zFract="0.25029876"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8191"
                           xFract="0.81716917"
                           y3="0.63613"
                           yFract="0.07091561"
                           z3="5.85174"
                           zFract="0.24939712"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12482"
                           xFract="0.81981593"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.01901"
                           zFract="0.24979976"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37138"
                           xFract="0.64161333"
                           y3="1.27744"
                           yFract="0.14240868"
                           z3="7.9448"
                           zFract="0.35119039"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65458"
                           xFract="0.6394105"
                           y3="3.55081"
                           yFract="0.39584337"
                           z3="7.98548"
                           zFract="0.34560897"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9882"
                           xFract="0.89272172"
                           y3="1.31067"
                           yFract="0.14611315"
                           z3="8.06708"
                           zFract="0.34934948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22567"
                           xFract="0.88759386"
                           y3="3.55711"
                           yFract="0.39654569"
                           z3="8.26992"
                           zFract="0.35159077"/>
                     <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="8.79473"
                           xFract="0.56685204"
                           y3="5.1014"
                           yFract="0.56870273"
                           z3="6.00377"
                           zFract="0.2491781"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10705"
                           xFract="0.56824095"
                           y3="7.36078"
                           yFract="0.82057782"
                           z3="6.17726"
                           zFract="0.24979795"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38352"
                           xFract="0.81737165"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="6.16804"
                           zFract="0.24946166"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67511"
                           xFract="0.8180267"
                           y3="7.33295"
                           yFract="0.81747534"
                           z3="6.32294"
                           zFract="0.24930301"/>
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                           id="a61"
                           x3="9.96321"
                           xFract="0.64270894"
                           y3="5.76938"
                           yFract="0.64316897"
                           z3="8.15135"
                           zFract="0.34594835"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25614"
                           xFract="0.64354461"
                           y3="8.00497"
                           yFract="0.89239195"
                           z3="8.42513"
                           zFract="0.35139252"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57302"
                           xFract="0.89388493"
                           y3="5.78919"
                           yFract="0.64537738"
                           z3="8.31061"
                           zFract="0.34589367"/>
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                           xFract="0.89830919"
                           y3="8.00465"
                           yFract="0.89235628"
                           z3="8.4555"
                           zFract="0.3452206"/>
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                           xFract="0.41388282"
                           y3="2.24726"
                           yFract="0.25052395"
                           z3="9.81983"
                           zFract="0.4431679"/>
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                           xFract="0.26109417"
                           y3="5.70897"
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                           xFract="0.76246592"
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                           z3="9.95599"
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                           xFract="0.13687602"
                           y3="0.11682"
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                           y3="8.58316"
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                           zFract="0.43715117"/>
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                           xFract="0.9709772"
                           y3="4.48792"
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                           y3="1.97604"
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.12">
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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"/>
                     <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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.03946"
                           xFract="0.06625287"
                           y3="0.61634"
                           yFract="0.06870942"
                           z3="5.38411"
                           zFract="0.24982985"/>
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                           x3="2.32713"
                           xFract="0.06605032"
                           y3="2.86147"
                           yFract="0.31899592"
                           z3="5.53579"
                           zFract="0.2495163"/>
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                           id="a11"
                           x3="3.65023"
                           xFract="0.31930476"
                           y3="0.60404"
                           yFract="0.06733822"
                           z3="5.53074"
                           zFract="0.24923053"/>
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                           id="a12"
                           x3="4.92685"
                           xFract="0.31665745"
                           y3="2.87396"
                           yFract="0.32038831"
                           z3="5.68013"
                           zFract="0.24879949"/>
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                           id="a13"
                           x3="2.18451"
                           xFract="0.14021698"
                           y3="1.27762"
                           yFract="0.14242874"
                           z3="7.53064"
                           zFract="0.3466294"/>
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                           id="a14"
                           x3="3.50528"
                           xFract="0.14198678"
                           y3="3.54485"
                           yFract="0.39517895"
                           z3="7.73148"
                           zFract="0.3485013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81713"
                           xFract="0.39385111"
                           y3="1.29287"
                           yFract="0.14412881"
                           z3="7.74904"
                           zFract="0.34930494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09415"
                           xFract="0.39347259"
                           y3="3.52263"
                           yFract="0.39270187"
                           z3="7.93963"
                           zFract="0.35088238"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0696704"
                           y3="5.10532"
                           yFract="0.56913973"
                           z3="5.68964"
                           zFract="0.24919521"/>
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                           xFract="0.06840026"
                           y3="7.35514"
                           yFract="0.81994908"
                           z3="5.8621"
                           zFract="0.24987769"/>
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                           xFract="0.32007441"
                           y3="5.07271"
                           yFract="0.56550438"
                           z3="5.85303"
                           zFract="0.24953275"/>
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                           x3="7.5054"
                           xFract="0.31744392"
                           y3="7.34835"
                           yFract="0.81919213"
                           z3="6.01227"
                           zFract="0.24954659"/>
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                           xFract="0.14254945"
                           y3="5.77385"
                           yFract="0.64366728"
                           z3="7.85254"
                           zFract="0.34677486"/>
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                           xFract="0.14225221"
                           y3="8.02918"
                           yFract="0.89509088"
                           z3="8.06604"
                           zFract="0.34934498"/>
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                           x3="7.39089"
                           xFract="0.39466379"
                           y3="5.75845"
                           yFract="0.64195049"
                           z3="8.01092"
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                           xFract="0.39347898"
                           y3="8.01347"
                           yFract="0.89333953"
                           z3="8.20614"
                           zFract="0.3485036"/>
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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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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03574"
                           xFract="0.06602322"
                           y3="0.6140"
                           yFract="0.06844856"
                           z3="5.37793"
                           zFract="0.24955311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32588"
                           xFract="0.06592171"
                           y3="2.86161"
                           yFract="0.31901153"
                           z3="5.5371"
                           zFract="0.24958144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6540"
                           xFract="0.31957701"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.53802"
                           zFract="0.24956013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92695"
                           xFract="0.31672765"
                           y3="2.87287"
                           yFract="0.32026679"
                           z3="5.68575"
                           zFract="0.249066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18051"
                           xFract="0.14022959"
                           y3="1.27043"
                           yFract="0.1416272"
                           z3="7.53203"
                           zFract="0.34671848"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49743"
                           xFract="0.14087979"
                           y3="3.55112"
                           yFract="0.39587793"
                           z3="7.72782"
                           zFract="0.34834091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81478"
                           xFract="0.39391771"
                           y3="1.28758"
                           yFract="0.14353908"
                           z3="7.74996"
                           zFract="0.34936393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09664"
                           xFract="0.39293474"
                           y3="3.53665"
                           yFract="0.39426481"
                           z3="7.9323"
                           zFract="0.35050617"/>
                     <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="3.65427"
                           xFract="0.06969033"
                           y3="5.10611"
                           yFract="0.5692278"
                           z3="5.68693"
                           zFract="0.24906421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93385"
                           xFract="0.06860025"
                           y3="7.35314"
                           yFract="0.81972612"
                           z3="5.85753"
                           zFract="0.2496629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22461"
                           xFract="0.32017182"
                           y3="5.06972"
                           yFract="0.56517105"
                           z3="5.85451"
                           zFract="0.24960957"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50668"
                           xFract="0.31753545"
                           y3="7.34893"
                           yFract="0.81925679"
                           z3="6.01141"
                           zFract="0.24950138"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79004"
                           xFract="0.14246585"
                           y3="5.77264"
                           yFract="0.64353239"
                           z3="7.85122"
                           zFract="0.34671914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08292"
                           xFract="0.14244318"
                           y3="8.0236"
                           yFract="0.89446882"
                           z3="8.06781"
                           zFract="0.3494413"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39272"
                           xFract="0.39481902"
                           y3="5.75884"
                           yFract="0.64199397"
                           z3="8.01061"
                           zFract="0.3467473"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67561"
                           xFract="0.39338087"
                           y3="8.0179"
                           yFract="0.89383339"
                           z3="8.20693"
                           zFract="0.34852903"/>
                     <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="6.23183"
                           xFract="0.56876729"
                           y3="0.6056"
                           yFract="0.06751213"
                           z3="5.71788"
                           zFract="0.25060226"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50318"
                           xFract="0.56773629"
                           y3="2.83724"
                           yFract="0.31629477"
                           z3="5.87307"
                           zFract="0.25052383"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81547"
                           xFract="0.81676164"
                           y3="0.63715"
                           yFract="0.07102931"
                           z3="5.85666"
                           zFract="0.24963787"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12297"
                           xFract="0.81967375"
                           y3="2.86071"
                           yFract="0.3189112"
                           z3="6.01952"
                           zFract="0.24983025"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3810"
                           xFract="0.6425227"
                           y3="1.27781"
                           yFract="0.14244992"
                           z3="7.95747"
                           zFract="0.3517594"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65253"
                           xFract="0.63910016"
                           y3="3.55283"
                           yFract="0.39606856"
                           z3="7.98294"
                           zFract="0.34549175"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97063"
                           xFract="0.89103998"
                           y3="1.31037"
                           yFract="0.1460797"
                           z3="8.07008"
                           zFract="0.34954213"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2291"
                           xFract="0.88794041"
                           y3="3.55684"
                           yFract="0.39651559"
                           z3="8.27323"
                           zFract="0.35173739"/>
                     <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="8.79514"
                           xFract="0.56686113"
                           y3="5.10195"
                           yFract="0.56876405"
                           z3="6.00421"
                           zFract="0.24919674"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10827"
                           xFract="0.56839331"
                           y3="7.36016"
                           yFract="0.8205087"
                           z3="6.17601"
                           zFract="0.24973653"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38352"
                           xFract="0.81743662"
                           y3="5.09527"
                           yFract="0.56801936"
                           z3="6.16787"
                           zFract="0.2494556"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67545"
                           xFract="0.81803402"
                           y3="7.33341"
                           yFract="0.81752662"
                           z3="6.32356"
                           zFract="0.2493305"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96145"
                           xFract="0.64248439"
                           y3="5.77036"
                           yFract="0.64327822"
                           z3="8.15158"
                           zFract="0.34596264"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25663"
                           xFract="0.64364584"
                           y3="8.0040"
                           yFract="0.89228382"
                           z3="8.42502"
                           zFract="0.35138754"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56891"
                           xFract="0.89307005"
                           y3="5.79671"
                           yFract="0.64621571"
                           z3="8.30809"
                           zFract="0.34577416"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89317"
                           xFract="0.89853351"
                           y3="8.0035"
                           yFract="0.89222808"
                           z3="8.44988"
                           zFract="0.34495275"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.64863"
                           xFract="0.42188848"
                           y3="2.23539"
                           yFract="0.24920069"
                           z3="9.79798"
                           zFract="0.44193821"/>
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                           id="a66"
                           x3="5.97852"
                           xFract="0.26112638"
                           y3="5.70463"
                           yFract="0.63595065"
                           z3="9.83375"
                           zFract="0.43687883"/>
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                           x3="9.5047"
                           xFract="0.76303204"
                           y3="2.80447"
                           yFract="0.31264158"
                           z3="9.9552"
                           zFract="0.4372739"/>
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                           x3="1.44554"
                           xFract="0.13360181"
                           y3="0.1104"
                           yFract="0.01230736"
                           z3="9.45032"
                           zFract="0.44122321"/>
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                           x3="9.6799"
                           xFract="0.54688748"
                           y3="7.00176"
                           yFract="0.78055437"
                           z3="10.09893"
                           zFract="0.43653523"/>
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                           x3="12.86402"
                           xFract="0.76805652"
                           y3="8.56165"
                           yFract="0.95445049"
                           z3="10.36595"
                           zFract="0.43733211"/>
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                           x3="12.62261"
                           xFract="0.97013929"
                           y3="4.50233"
                           yFract="0.50191857"
                           z3="10.21169"
                           zFract="0.43753492"/>
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                           id="a72"
                           x3="3.4048"
                           xFract="0.21898688"
                           y3="1.98333"
                           yFract="0.22110111"
                           z3="8.32587"
                           zFract="0.37942439"/>
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                  <formula concise="HCl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.14">
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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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                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0310"
                           xFract="0.06573107"
                           y3="0.61101"
                           yFract="0.06811523"
                           z3="5.37004"
                           zFract="0.24919977"/>
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                           xFract="0.06575705"
                           y3="2.86179"
                           yFract="0.3190316"
                           z3="5.53877"
                           zFract="0.24966449"/>
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                           x3="3.6588"
                           xFract="0.31992327"
                           y3="0.60782"
                           yFract="0.06775961"
                           z3="5.54732"
                           zFract="0.24998123"/>
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                           id="a12"
                           x3="4.92708"
                           xFract="0.31681796"
                           y3="2.87147"
                           yFract="0.32011072"
                           z3="5.69291"
                           zFract="0.24940555"/>
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                           x3="2.17542"
                           xFract="0.1402479"
                           y3="1.26124"
                           yFract="0.1406027"
                           z3="7.5338"
                           zFract="0.34683197"/>
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                           id="a14"
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                           xFract="0.13946737"
                           y3="3.55913"
                           yFract="0.39677088"
                           z3="7.72316"
                           zFract="0.3481367"/>
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                           x3="4.81179"
                           xFract="0.39400407"
                           y3="1.28082"
                           yFract="0.14278548"
                           z3="7.75113"
                           zFract="0.34943902"/>
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                           xFract="0.39224827"
                           y3="3.55453"
                           yFract="0.39625807"
                           z3="7.92294"
                           zFract="0.35002584"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
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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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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           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"
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                           y3="5.10711"
                           yFract="0.56933928"
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                           xFract="0.06885495"
                           y3="7.35059"
                           yFract="0.81944184"
                           z3="5.85169"
                           zFract="0.24938843"/>
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                           xFract="0.32029598"
                           y3="5.0659"
                           yFract="0.5647452"
                           z3="5.85641"
                           zFract="0.24970816"/>
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                           y3="7.34966"
                           yFract="0.81933817"
                           z3="6.01031"
                           zFract="0.24944359"/>
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                           xFract="0.14235748"
                           y3="5.77111"
                           yFract="0.64336183"
                           z3="7.84954"
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                           y3="8.01648"
                           yFract="0.89367509"
                           z3="8.07007"
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                           xFract="0.39501745"
                           y3="5.75934"
                           yFract="0.64204971"
                           z3="8.0102"
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                           xFract="0.39325506"
                           y3="8.02356"
                           yFract="0.89446436"
                           z3="8.20792"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02993"
                           xFract="0.06576535"
                           y3="0.60853"
                           yFract="0.06783876"
                           z3="5.37076"
                           zFract="0.24924095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32159"
                           xFract="0.06563752"
                           y3="2.85926"
                           yFract="0.31874955"
                           z3="5.53671"
                           zFract="0.24957935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65849"
                           xFract="0.31983888"
                           y3="0.6088"
                           yFract="0.06786886"
                           z3="5.54496"
                           zFract="0.24986921"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92541"
                           xFract="0.31663765"
                           y3="2.87181"
                           yFract="0.32014862"
                           z3="5.6941"
                           zFract="0.24946591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17545"
                           xFract="0.14019915"
                           y3="1.26217"
                           yFract="0.14070638"
                           z3="7.53618"
                           zFract="0.34694255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48322"
                           xFract="0.13914523"
                           y3="3.55762"
                           yFract="0.39660254"
                           z3="7.72034"
                           zFract="0.34801838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81077"
                           xFract="0.39378663"
                           y3="1.28296"
                           yFract="0.14302404"
                           z3="7.75256"
                           zFract="0.34950581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09853"
                           xFract="0.39174471"
                           y3="3.56137"
                           yFract="0.39702059"
                           z3="7.9150"
                           zFract="0.34964375"/>
                     <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="3.65377"
                           xFract="0.06952371"
                           y3="5.10824"
                           yFract="0.56946525"
                           z3="5.68037"
                           zFract="0.2487528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93372"
                           xFract="0.0688459"
                           y3="7.34849"
                           yFract="0.81920774"
                           z3="5.84948"
                           zFract="0.24929149"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22412"
                           xFract="0.32024829"
                           y3="5.06749"
                           yFract="0.56492245"
                           z3="5.85157"
                           zFract="0.24947609"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51008"
                           xFract="0.31767752"
                           y3="7.35229"
                           yFract="0.81963136"
                           z3="6.01061"
                           zFract="0.24944824"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78443"
                           xFract="0.14189302"
                           y3="5.77319"
                           yFract="0.64359371"
                           z3="7.84829"
                           zFract="0.34659626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07908"
                           xFract="0.14276335"
                           y3="8.01115"
                           yFract="0.8930809"
                           z3="8.06544"
                           zFract="0.34936143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3986"
                           xFract="0.39502313"
                           y3="5.7654"
                           yFract="0.64272528"
                           z3="8.01149"
                           zFract="0.34676087"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67716"
                           xFract="0.39329136"
                           y3="8.02221"
                           yFract="0.89431386"
                           z3="8.20814"
                           zFract="0.34857441"/>
                     <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="6.23273"
                           xFract="0.5687671"
                           y3="0.60717"
                           yFract="0.06768715"
                           z3="5.72608"
                           zFract="0.25098367"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50164"
                           xFract="0.56769849"
                           y3="2.83524"
                           yFract="0.31607181"
                           z3="5.87411"
                           zFract="0.25058065"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80749"
                           xFract="0.81585698"
                           y3="0.63955"
                           yFract="0.07129687"
                           z3="5.85819"
                           zFract="0.24972902"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12338"
                           xFract="0.81979335"
                           y3="2.85927"
                           yFract="0.31875067"
                           z3="6.02102"
                           zFract="0.2499022"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3841"
                           xFract="0.64280848"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.97297"
                           zFract="0.35248086"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65785"
                           xFract="0.63938896"
                           y3="3.55689"
                           yFract="0.39652116"
                           z3="7.98358"
                           zFract="0.3454998"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96404"
                           xFract="0.89069061"
                           y3="1.30519"
                           yFract="0.14550224"
                           z3="8.0714"
                           zFract="0.34963204"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22947"
                           xFract="0.88822774"
                           y3="3.55231"
                           yFract="0.39601059"
                           z3="8.27715"
                           zFract="0.35192871"/>
                     <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="8.7970"
                           xFract="0.56698928"
                           y3="5.10288"
                           yFract="0.56886772"
                           z3="6.00072"
                           zFract="0.24902527"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10877"
                           xFract="0.56845553"
                           y3="7.35991"
                           yFract="0.82048083"
                           z3="6.17406"
                           zFract="0.24964356"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38378"
                           xFract="0.81762946"
                           y3="5.09225"
                           yFract="0.56768269"
                           z3="6.16896"
                           zFract="0.24951128"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67363"
                           xFract="0.81770983"
                           y3="7.33608"
                           yFract="0.81782427"
                           z3="6.31935"
                           zFract="0.24913279"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95951"
                           xFract="0.64213304"
                           y3="5.77331"
                           yFract="0.64360708"
                           z3="8.15363"
                           zFract="0.34605997"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25854"
                           xFract="0.64375439"
                           y3="8.00537"
                           yFract="0.89243655"
                           z3="8.42535"
                           zFract="0.3513953"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56427"
                           xFract="0.89229111"
                           y3="5.80266"
                           yFract="0.64687901"
                           z3="8.30746"
                           zFract="0.3457479"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88939"
                           xFract="0.89827197"
                           y3="8.00163"
                           yFract="0.89201961"
                           z3="8.44396"
                           zFract="0.34468765"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.71061"
                           xFract="0.42924082"
                           y3="2.21088"
                           yFract="0.24646832"
                           z3="9.77174"
                           zFract="0.44056309"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.97735"
                           xFract="0.26143699"
                           y3="5.6970"
                           yFract="0.63510006"
                           z3="9.83503"
                           zFract="0.4369553"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.51565"
                           xFract="0.763493"
                           y3="2.81523"
                           yFract="0.3138411"
                           z3="9.9538"
                           zFract="0.43715833"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.41323"
                           xFract="0.12993882"
                           y3="0.12012"
                           yFract="0.01339095"
                           z3="9.43184"
                           zFract="0.44042889"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.6721"
                           xFract="0.54567314"
                           y3="7.01005"
                           yFract="0.78147853"
                           z3="10.09847"
                           zFract="0.43652221"/>
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                           id="a70"
                           x3="12.87909"
                           xFract="0.77150849"
                           y3="8.52572"
                           yFract="0.95044503"
                           z3="10.37751"
                           zFract="0.43789369"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.63061"
                           xFract="0.97053333"
                           y3="4.50916"
                           yFract="0.50267997"
                           z3="10.21251"
                           zFract="0.43753909"/>
                     <atom elementType="H"
                           id="a72"
                           x3="3.40043"
                           xFract="0.21805523"
                           y3="1.9925"
                           yFract="0.22212338"
                           z3="8.3323"
                           zFract="0.37972486"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                  <formula concise="HCl7Cu64">
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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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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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06582983"
                           y3="0.60387"
                           yFract="0.06731927"
                           z3="5.3721"
                           zFract="0.24931771"/>
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                           xFract="0.06541231"
                           y3="2.85449"
                           yFract="0.3182178"
                           z3="5.53283"
                           zFract="0.24941901"/>
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                           x3="3.65789"
                           xFract="0.31967815"
                           y3="0.61065"
                           yFract="0.0680751"
                           z3="5.5405"
                           zFract="0.24965757"/>
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                           xFract="0.3162972"
                           y3="2.87244"
                           yFract="0.32021886"
                           z3="5.69635"
                           zFract="0.24958007"/>
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                           x3="2.1755"
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                           y3="1.2639"
                           yFract="0.14089924"
                           z3="7.54066"
                           zFract="0.34715075"/>
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                           xFract="0.13853695"
                           y3="3.55477"
                           yFract="0.39628483"
                           z3="7.71502"
                           zFract="0.34779518"/>
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                           xFract="0.39337628"
                           y3="1.28699"
                           yFract="0.14347331"
                           z3="7.75526"
                           zFract="0.34963195"/>
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                           xFract="0.3907954"
                           y3="3.57427"
                           yFract="0.39845868"
                           z3="7.90002"
                           zFract="0.34892285"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           z3="5.67453"
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                           yFract="0.81876516"
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                           zFract="0.2491076"/>
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                           y3="5.07048"
                           yFract="0.56525578"
                           z3="5.84245"
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                           y3="7.35725"
                           yFract="0.8201843"
                           z3="6.01117"
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                           yFract="0.64403182"
                           z3="7.84593"
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                           yFract="0.89196164"
                           z3="8.05671"
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                           y3="5.77683"
                           yFract="0.64399949"
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                           y3="8.01966"
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                           z3="8.20855"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02845"
                           xFract="0.06591438"
                           y3="0.60327"
                           yFract="0.06725238"
                           z3="5.37482"
                           zFract="0.24944543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31505"
                           xFract="0.06539572"
                           y3="2.85223"
                           yFract="0.31796585"
                           z3="5.53069"
                           zFract="0.24932613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6567"
                           xFract="0.31956034"
                           y3="0.6107"
                           yFract="0.06808068"
                           z3="5.53787"
                           zFract="0.24953691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92068"
                           xFract="0.31609491"
                           y3="2.87335"
                           yFract="0.3203203"
                           z3="5.69301"
                           zFract="0.2494256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18005"
                           xFract="0.14036227"
                           y3="1.26724"
                           yFract="0.14127158"
                           z3="7.53969"
                           zFract="0.3470863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47378"
                           xFract="0.13841542"
                           y3="3.55433"
                           yFract="0.39623578"
                           z3="7.71322"
                           zFract="0.34771541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80275"
                           xFract="0.39263044"
                           y3="1.28982"
                           yFract="0.14378879"
                           z3="7.75304"
                           zFract="0.34954013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09488"
                           xFract="0.39040621"
                           y3="3.57912"
                           yFract="0.39899936"
                           z3="7.89266"
                           zFract="0.34857131"/>
                     <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="3.64888"
                           xFract="0.06898772"
                           y3="5.10938"
                           yFract="0.56959234"
                           z3="5.67448"
                           zFract="0.24848729"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9310"
                           xFract="0.06884397"
                           y3="7.34379"
                           yFract="0.81868378"
                           z3="5.84174"
                           zFract="0.24894225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2262"
                           xFract="0.32006285"
                           y3="5.07445"
                           yFract="0.56569835"
                           z3="5.83993"
                           zFract="0.24890964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5146"
                           xFract="0.3177807"
                           y3="7.3583"
                           yFract="0.82030135"
                           z3="6.01045"
                           zFract="0.24941762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77662"
                           xFract="0.14099924"
                           y3="5.77569"
                           yFract="0.6438724"
                           z3="7.84544"
                           zFract="0.34648025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07457"
                           xFract="0.1429138"
                           y3="8.00059"
                           yFract="0.89190367"
                           z3="8.05171"
                           zFract="0.34874472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40524"
                           xFract="0.39485256"
                           y3="5.78003"
                           yFract="0.64435623"
                           z3="8.0142"
                           zFract="0.34684505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67592"
                           xFract="0.39330366"
                           y3="8.01983"
                           yFract="0.89404854"
                           z3="8.20698"
                           zFract="0.34852727"/>
                     <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="6.2359"
                           xFract="0.56902633"
                           y3="0.60802"
                           yFract="0.06778191"
                           z3="5.73305"
                           zFract="0.25130173"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50547"
                           xFract="0.56814035"
                           y3="2.83395"
                           yFract="0.315928"
                           z3="5.87335"
                           zFract="0.25053591"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79891"
                           xFract="0.8149282"
                           y3="0.64134"
                           yFract="0.07149641"
                           z3="5.85962"
                           zFract="0.24981821"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12232"
                           xFract="0.819923"
                           y3="2.85509"
                           yFract="0.31828468"
                           z3="6.02369"
                           zFract="0.25003813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37869"
                           xFract="0.64203674"
                           y3="1.28254"
                           yFract="0.14297722"
                           z3="7.99682"
                           zFract="0.35361351"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66363"
                           xFract="0.63955008"
                           y3="3.56405"
                           yFract="0.39731936"
                           z3="7.97955"
                           zFract="0.34528115"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96591"
                           xFract="0.89146778"
                           y3="1.29445"
                           yFract="0.14430495"
                           z3="8.06897"
                           zFract="0.34953"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22561"
                           xFract="0.88814226"
                           y3="3.54713"
                           yFract="0.39543312"
                           z3="8.28018"
                           zFract="0.35209137"/>
                     <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="8.79809"
                           xFract="0.56712463"
                           y3="5.10234"
                           yFract="0.56880752"
                           z3="5.99843"
                           zFract="0.24891505"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10959"
                           xFract="0.56853646"
                           y3="7.35988"
                           yFract="0.82047749"
                           z3="6.17373"
                           zFract="0.24962569"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38362"
                           xFract="0.81776004"
                           y3="5.08962"
                           yFract="0.5673895"
                           z3="6.17382"
                           zFract="0.24974529"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66981"
                           xFract="0.81724839"
                           y3="7.33774"
                           yFract="0.81800933"
                           z3="6.31284"
                           zFract="0.2488341"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96052"
                           xFract="0.6420402"
                           y3="5.77674"
                           yFract="0.64398946"
                           z3="8.1535"
                           zFract="0.34604519"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26125"
                           xFract="0.6438803"
                           y3="8.00782"
                           yFract="0.89270967"
                           z3="8.42578"
                           zFract="0.35140366"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55678"
                           xFract="0.89128722"
                           y3="5.8077"
                           yFract="0.64744087"
                           z3="8.30396"
                           zFract="0.34559607"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88445"
                           xFract="0.89788329"
                           y3="8.00003"
                           yFract="0.89184124"
                           z3="8.4324"
                           zFract="0.34415953"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.7907"
                           xFract="0.43893071"
                           y3="2.1758"
                           yFract="0.24255761"
                           z3="9.72974"
                           zFract="0.4384103"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.97672"
                           xFract="0.262093"
                           y3="5.68409"
                           yFract="0.63366086"
                           z3="9.83237"
                           zFract="0.43685326"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.53135"
                           xFract="0.76398553"
                           y3="2.83369"
                           yFract="0.31589902"
                           z3="9.95667"
                           zFract="0.43721751"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.36728"
                           xFract="0.12454473"
                           y3="0.13727"
                           yFract="0.01530282"
                           z3="9.41474"
                           zFract="0.43972658"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.65962"
                           xFract="0.54376708"
                           y3="7.02265"
                           yFract="0.78288318"
                           z3="10.10125"
                           zFract="0.43666825"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.90412"
                           xFract="0.77730374"
                           y3="8.46493"
                           yFract="0.94366817"
                           z3="10.4001"
                           zFract="0.4389881"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64641"
                           xFract="0.97176743"
                           y3="4.51444"
                           yFract="0.50326859"
                           z3="10.21318"
                           zFract="0.43751627"/>
                     <atom elementType="H"
                           id="a72"
                           x3="3.39526"
                           xFract="0.2169513"
                           y3="2.00338"
                           yFract="0.22333628"
                           z3="8.35777"
                           zFract="0.3809225"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06713421"
                           z3="5.37966"
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                           xFract="0.06536625"
                           y3="2.8482"
                           yFract="0.31751659"
                           z3="5.5269"
                           zFract="0.24916172"/>
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                           xFract="0.31935097"
                           y3="0.61078"
                           yFract="0.06808959"
                           z3="5.5332"
                           zFract="0.24932271"/>
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                           y3="2.87498"
                           yFract="0.32050202"
                           z3="5.68707"
                           zFract="0.24915083"/>
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                           yFract="0.14193043"
                           z3="7.53795"
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                           xFract="0.13819911"
                           y3="3.55356"
                           yFract="0.39614994"
                           z3="7.71002"
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                           xFract="0.39130369"
                           y3="1.29486"
                           yFract="0.14435065"
                           z3="7.7491"
                           zFract="0.34937719"/>
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                           yFract="0.39996143"
                           z3="7.87957"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
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                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.56939502"
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                           z3="5.83543"
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                           y3="7.36018"
                           yFract="0.82051093"
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                           yFract="0.64358925"
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                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03052"
                           xFract="0.06607283"
                           y3="0.60402"
                           yFract="0.06733599"
                           z3="5.38003"
                           zFract="0.24968385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31276"
                           xFract="0.06531818"
                           y3="2.84964"
                           yFract="0.31767712"
                           z3="5.5255"
                           zFract="0.24909235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65405"
                           xFract="0.31935749"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.53154"
                           zFract="0.24924771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91874"
                           xFract="0.31572301"
                           y3="2.87667"
                           yFract="0.32069042"
                           z3="5.68106"
                           zFract="0.24886221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19142"
                           xFract="0.14109373"
                           y3="1.27386"
                           yFract="0.14200958"
                           z3="7.53721"
                           zFract="0.34692551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4734"
                           xFract="0.13845032"
                           y3="3.55304"
                           yFract="0.39609197"
                           z3="7.70903"
                           zFract="0.3475211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78599"
                           xFract="0.39068937"
                           y3="1.2956"
                           yFract="0.14443315"
                           z3="7.74172"
                           zFract="0.3490451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09313"
                           xFract="0.38974393"
                           y3="3.5880"
                           yFract="0.3999893"
                           z3="7.87282"
                           zFract="0.34762608"/>
                     <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="3.64298"
                           xFract="0.06861342"
                           y3="5.10585"
                           yFract="0.56919882"
                           z3="5.67712"
                           zFract="0.24863469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92685"
                           xFract="0.0683834"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.83706"
                           zFract="0.24873178"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22831"
                           xFract="0.31968263"
                           y3="5.08497"
                           yFract="0.56687112"
                           z3="5.83632"
                           zFract="0.24871577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51661"
                           xFract="0.31794001"
                           y3="7.35893"
                           yFract="0.82037158"
                           z3="6.00668"
                           zFract="0.24923301"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77417"
                           xFract="0.14089458"
                           y3="5.77331"
                           yFract="0.64360708"
                           z3="7.84178"
                           zFract="0.34631873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07508"
                           xFract="0.14270654"
                           y3="8.00521"
                           yFract="0.89241871"
                           z3="8.03999"
                           zFract="0.34818294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40345"
                           xFract="0.39444075"
                           y3="5.78433"
                           yFract="0.64483559"
                           z3="8.01161"
                           zFract="0.34672092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39304795"
                           y3="8.02346"
                           yFract="0.89445321"
                           z3="8.20026"
                           zFract="0.34820598"/>
                     <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="6.23309"
                           xFract="0.56860255"
                           y3="0.61076"
                           yFract="0.06808736"
                           z3="5.73443"
                           zFract="0.25137033"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50707"
                           xFract="0.5681112"
                           y3="2.83726"
                           yFract="0.316297"
                           z3="5.87022"
                           zFract="0.25037819"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79868"
                           xFract="0.81495816"
                           y3="0.6404"
                           yFract="0.07139162"
                           z3="5.86412"
                           zFract="0.25003262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1199"
                           xFract="0.81995007"
                           y3="2.85039"
                           yFract="0.31776073"
                           z3="6.02305"
                           zFract="0.25002278"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3815"
                           xFract="0.64236501"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="8.01283"
                           zFract="0.35436197"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66298"
                           xFract="0.63945615"
                           y3="3.56461"
                           yFract="0.39738179"
                           z3="7.98007"
                           zFract="0.34530661"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96845"
                           xFract="0.89199485"
                           y3="1.28938"
                           yFract="0.14373974"
                           z3="8.07164"
                           zFract="0.34965703"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22191"
                           xFract="0.88773574"
                           y3="3.54801"
                           yFract="0.39553122"
                           z3="8.28092"
                           zFract="0.35213546"/>
                     <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="8.79707"
                           xFract="0.56696384"
                           y3="5.10346"
                           yFract="0.56893238"
                           z3="5.99938"
                           zFract="0.24896092"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11025"
                           xFract="0.56850086"
                           y3="7.36167"
                           yFract="0.82067704"
                           z3="6.17477"
                           zFract="0.24966983"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38174"
                           xFract="0.81772491"
                           y3="5.08698"
                           yFract="0.56709519"
                           z3="6.17452"
                           zFract="0.24978812"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66632"
                           xFract="0.81703153"
                           y3="7.33557"
                           yFract="0.81776742"
                           z3="6.30968"
                           zFract="0.2486988"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9636"
                           xFract="0.64210414"
                           y3="5.78095"
                           yFract="0.64445879"
                           z3="8.15667"
                           zFract="0.34617874"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26115"
                           xFract="0.64363574"
                           y3="8.01205"
                           yFract="0.89318123"
                           z3="8.42962"
                           zFract="0.35157794"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55314"
                           xFract="0.89122579"
                           y3="5.80247"
                           yFract="0.64685783"
                           z3="8.30436"
                           zFract="0.34563417"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87302"
                           xFract="0.89628475"
                           y3="8.00892"
                           yFract="0.8928323"
                           z3="8.43135"
                           zFract="0.34412815"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.85946"
                           xFract="0.44706726"
                           y3="2.14897"
                           yFract="0.23956661"
                           z3="9.70876"
                           zFract="0.4372675"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.9767"
                           xFract="0.26293347"
                           y3="5.66892"
                           yFract="0.63196971"
                           z3="9.82465"
                           zFract="0.43651466"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.5384"
                           xFract="0.76355084"
                           y3="2.85379"
                           yFract="0.31813976"
                           z3="9.95508"
                           zFract="0.43708863"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.32069"
                           xFract="0.11946416"
                           y3="0.14766"
                           yFract="0.0164611"
                           z3="9.40615"
                           zFract="0.43943864"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.64741"
                           xFract="0.54196485"
                           y3="7.03385"
                           yFract="0.78413175"
                           z3="10.1023"
                           zFract="0.43673429"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.9338"
                           xFract="0.78374894"
                           y3="8.40053"
                           yFract="0.93648888"
                           z3="10.41069"
                           zFract="0.43950932"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.66503"
                           xFract="0.97331577"
                           y3="4.51897"
                           yFract="0.50377359"
                           z3="10.21028"
                           zFract="0.43731825"/>
                     <atom elementType="H"
                           id="a72"
                           x3="3.39684"
                           xFract="0.2169913"
                           y3="2.00541"
                           yFract="0.22356258"
                           z3="8.38997"
                           zFract="0.38243277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           y3="0.60568"
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                           z3="5.38037"
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                           zFract="0.24902843"/>
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                           y3="0.60878"
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                           zFract="0.24917903"/>
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                           yFract="0.32086321"
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                           zFract="0.24859667"/>
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                           y3="3.55257"
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                           z3="7.73494"
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                           yFract="0.40001382"
                           z3="7.8666"
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                           y3="8.23857"
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                           z3="1.74864"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03186"
                           xFract="0.06608408"
                           y3="0.60615"
                           yFract="0.06757344"
                           z3="5.38047"
                           zFract="0.24969717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31316"
                           xFract="0.06526244"
                           y3="2.85134"
                           yFract="0.31786663"
                           z3="5.52384"
                           zFract="0.24901009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65343"
                           xFract="0.31936586"
                           y3="0.60851"
                           yFract="0.06783654"
                           z3="5.52959"
                           zFract="0.24915961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91973"
                           xFract="0.31570765"
                           y3="2.87867"
                           yFract="0.32091338"
                           z3="5.67396"
                           zFract="0.24852125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19531"
                           xFract="0.1414231"
                           y3="1.2747"
                           yFract="0.14210322"
                           z3="7.53633"
                           zFract="0.34687139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47612"
                           xFract="0.13874712"
                           y3="3.55243"
                           yFract="0.39602396"
                           z3="7.70785"
                           zFract="0.34745863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77898"
                           xFract="0.38996344"
                           y3="1.29647"
                           yFract="0.14453014"
                           z3="7.73301"
                           zFract="0.3486532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09365"
                           xFract="0.38977809"
                           y3="3.58829"
                           yFract="0.40002163"
                           z3="7.86484"
                           zFract="0.34724784"/>
                     <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="3.64095"
                           xFract="0.06853325"
                           y3="5.10376"
                           yFract="0.56896582"
                           z3="5.68036"
                           zFract="0.2487968"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92252"
                           xFract="0.06780935"
                           y3="7.34766"
                           yFract="0.81911521"
                           z3="5.83898"
                           zFract="0.24883012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22809"
                           xFract="0.31943368"
                           y3="5.08907"
                           yFract="0.56732819"
                           z3="5.83736"
                           zFract="0.2487586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51651"
                           xFract="0.31801198"
                           y3="7.35746"
                           yFract="0.82020771"
                           z3="6.00374"
                           zFract="0.24909713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77341"
                           xFract="0.14081056"
                           y3="5.7735"
                           yFract="0.64362826"
                           z3="7.83849"
                           zFract="0.34616548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07613"
                           xFract="0.14244376"
                           y3="8.01177"
                           yFract="0.89315002"
                           z3="8.03663"
                           zFract="0.34801053"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40137"
                           xFract="0.39432964"
                           y3="5.78271"
                           yFract="0.64465499"
                           z3="8.00797"
                           zFract="0.346558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6757"
                           xFract="0.39286202"
                           y3="8.0274"
                           yFract="0.89489244"
                           z3="8.19561"
                           zFract="0.34797918"/>
                     <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="6.23033"
                           xFract="0.56820248"
                           y3="0.61316"
                           yFract="0.06835492"
                           z3="5.73417"
                           zFract="0.25136203"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50624"
                           xFract="0.56790436"
                           y3="2.83954"
                           yFract="0.31655117"
                           z3="5.86867"
                           zFract="0.2503037"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80054"
                           xFract="0.81524236"
                           y3="0.63852"
                           yFract="0.07118204"
                           z3="5.86738"
                           zFract="0.2501841"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11873"
                           xFract="0.81991083"
                           y3="2.84906"
                           yFract="0.31761246"
                           z3="6.02192"
                           zFract="0.2499751"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3854"
                           xFract="0.64279365"
                           y3="1.28059"
                           yFract="0.14275984"
                           z3="8.01381"
                           zFract="0.35439847"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65977"
                           xFract="0.63921749"
                           y3="3.56332"
                           yFract="0.39723798"
                           z3="7.98044"
                           zFract="0.34533547"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97043"
                           xFract="0.89215348"
                           y3="1.28997"
                           yFract="0.14380552"
                           z3="8.07511"
                           zFract="0.34981394"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22099"
                           xFract="0.88755407"
                           y3="3.54968"
                           yFract="0.39571739"
                           z3="8.27959"
                           zFract="0.35207262"/>
                     <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="8.79669"
                           xFract="0.56686825"
                           y3="5.10452"
                           yFract="0.56905055"
                           z3="6.00126"
                           zFract="0.24904889"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11046"
                           xFract="0.56846562"
                           y3="7.36267"
                           yFract="0.82078852"
                           z3="6.17545"
                           zFract="0.24969961"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3801"
                           xFract="0.81764746"
                           y3="5.08552"
                           yFract="0.56693243"
                           z3="6.17306"
                           zFract="0.24972646"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66639"
                           xFract="0.81714547"
                           y3="7.33364"
                           yFract="0.81755226"
                           z3="6.31194"
                           zFract="0.24880838"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96418"
                           xFract="0.64203082"
                           y3="5.78328"
                           yFract="0.64471854"
                           z3="8.15906"
                           zFract="0.34628586"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25854"
                           xFract="0.64327849"
                           y3="8.01394"
                           yFract="0.89339193"
                           z3="8.43129"
                           zFract="0.35166105"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55316"
                           xFract="0.89138654"
                           y3="5.79961"
                           yFract="0.646539"
                           z3="8.30388"
                           zFract="0.34561626"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87279"
                           xFract="0.89613535"
                           y3="8.01121"
                           yFract="0.89308759"
                           z3="8.42368"
                           zFract="0.34376336"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.88563"
                           xFract="0.45011841"
                           y3="2.13958"
                           yFract="0.23851982"
                           z3="9.70757"
                           zFract="0.43715156"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.97686"
                           xFract="0.26336487"
                           y3="5.66143"
                           yFract="0.63113473"
                           z3="9.82143"
                           zFract="0.43637489"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.53876"
                           xFract="0.76305421"
                           y3="2.86336"
                           yFract="0.31920662"
                           z3="9.95449"
                           zFract="0.43704379"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.30038"
                           xFract="0.1173654"
                           y3="0.1501"
                           yFract="0.01673311"
                           z3="9.4032"
                           zFract="0.43935408"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.64233"
                           xFract="0.54122613"
                           y3="7.03831"
                           yFract="0.78462895"
                           z3="10.10224"
                           zFract="0.43673867"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.9441"
                           xFract="0.78633556"
                           y3="8.37188"
                           yFract="0.93329498"
                           z3="10.42091"
                           zFract="0.44000932"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.67364"
                           xFract="0.97407974"
                           y3="4.5202"
                           yFract="0.50391071"
                           z3="10.21086"
                           zFract="0.43731869"/>
                     <atom elementType="H"
                           id="a72"
                           x3="3.39965"
                           xFract="0.21732512"
                           y3="2.00429"
                           yFract="0.22343772"
                           z3="8.40605"
                           zFract="0.3831847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.60839"
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                           yFract="0.3211185"
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                           zFract="0.24832605"/>
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                           yFract="0.39524918"
                           z3="7.71148"
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                           y3="1.2998"
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                           z3="7.86558"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.03458"
                           xFract="0.06605103"
                           y3="0.61148"
                           yFract="0.06816763"
                           z3="5.37441"
                           zFract="0.2493947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31523"
                           xFract="0.06513324"
                           y3="2.85727"
                           yFract="0.31852771"
                           z3="5.52521"
                           zFract="0.24905881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65079"
                           xFract="0.31912178"
                           y3="0.60831"
                           yFract="0.06781424"
                           z3="5.52322"
                           zFract="0.24886722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92245"
                           xFract="0.31579177"
                           y3="2.88189"
                           yFract="0.32127234"
                           z3="5.6670"
                           zFract="0.24817987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19982"
                           xFract="0.1416014"
                           y3="1.27934"
                           yFract="0.14262049"
                           z3="7.54534"
                           zFract="0.34727544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48321"
                           xFract="0.14010773"
                           y3="3.54027"
                           yFract="0.39466837"
                           z3="7.7142"
                           zFract="0.34775788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78557"
                           xFract="0.39027672"
                           y3="1.3023"
                           yFract="0.14518006"
                           z3="7.73015"
                           zFract="0.3484896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09165"
                           xFract="0.3904205"
                           y3="3.57324"
                           yFract="0.39834386"
                           z3="7.86614"
                           zFract="0.34734005"/>
                     <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="3.6414"
                           xFract="0.06862562"
                           y3="5.10288"
                           yFract="0.56886772"
                           z3="5.6799"
                           zFract="0.24877528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92146"
                           xFract="0.06750309"
                           y3="7.35133"
                           yFract="0.81952434"
                           z3="5.83889"
                           zFract="0.24882281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22313"
                           xFract="0.31882317"
                           y3="5.09143"
                           yFract="0.56759128"
                           z3="5.83533"
                           zFract="0.24867325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51107"
                           xFract="0.31760718"
                           y3="7.35528"
                           yFract="0.81996468"
                           z3="5.9996"
                           zFract="0.24892127"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77538"
                           xFract="0.14066558"
                           y3="5.77954"
                           yFract="0.6443016"
                           z3="7.83886"
                           zFract="0.34616715"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07892"
                           xFract="0.14236583"
                           y3="8.01803"
                           yFract="0.89384788"
                           z3="8.0339"
                           zFract="0.3478633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39768"
                           xFract="0.39405236"
                           y3="5.78128"
                           yFract="0.64449558"
                           z3="8.00406"
                           zFract="0.34638668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6747"
                           xFract="0.39266374"
                           y3="8.02923"
                           yFract="0.89509645"
                           z3="8.1891"
                           zFract="0.34767206"/>
                     <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="6.23125"
                           xFract="0.56817202"
                           y3="0.61531"
                           yFract="0.0685946"
                           z3="5.73268"
                           zFract="0.25128553"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50584"
                           xFract="0.56783849"
                           y3="2.84003"
                           yFract="0.3166058"
                           z3="5.86407"
                           zFract="0.25008714"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80067"
                           xFract="0.81507445"
                           y3="0.64177"
                           yFract="0.07154435"
                           z3="5.86678"
                           zFract="0.25015001"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11557"
                           xFract="0.81955928"
                           y3="2.84989"
                           yFract="0.31770499"
                           z3="6.0214"
                           zFract="0.24995831"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39039"
                           xFract="0.64365972"
                           y3="1.27368"
                           yFract="0.14198951"
                           z3="8.00193"
                           zFract="0.35383548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65413"
                           xFract="0.63881779"
                           y3="3.5607"
                           yFract="0.3969459"
                           z3="7.9779"
                           zFract="0.34523636"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97497"
                           xFract="0.89211533"
                           y3="1.29856"
                           yFract="0.14476313"
                           z3="8.08654"
                           zFract="0.35032541"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22285"
                           xFract="0.88754895"
                           y3="3.55301"
                           yFract="0.39608862"
                           z3="8.27392"
                           zFract="0.35179435"/>
                     <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="8.7991"
                           xFract="0.56704345"
                           y3="5.10556"
                           yFract="0.56916649"
                           z3="6.00363"
                           zFract="0.24915194"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11248"
                           xFract="0.56870698"
                           y3="7.36184"
                           yFract="0.82069599"
                           z3="6.17462"
                           zFract="0.24965604"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37559"
                           xFract="0.81716985"
                           y3="5.08627"
                           yFract="0.56701604"
                           z3="6.17018"
                           zFract="0.24960243"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66331"
                           xFract="0.81695714"
                           y3="7.33167"
                           yFract="0.81733265"
                           z3="6.31601"
                           zFract="0.24901245"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96069"
                           xFract="0.64158296"
                           y3="5.78527"
                           yFract="0.64494038"
                           z3="8.16301"
                           zFract="0.34647885"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25673"
                           xFract="0.64292028"
                           y3="8.01724"
                           yFract="0.89375981"
                           z3="8.43783"
                           zFract="0.35196912"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55361"
                           xFract="0.89143892"
                           y3="5.79945"
                           yFract="0.64652116"
                           z3="8.30543"
                           zFract="0.34568831"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86984"
                           xFract="0.89578855"
                           y3="8.01232"
                           yFract="0.89321133"
                           z3="8.42882"
                           zFract="0.34401236"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.90783"
                           xFract="0.45270972"
                           y3="2.13156"
                           yFract="0.23762575"
                           z3="9.7058"
                           zFract="0.43701744"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.97883"
                           xFract="0.26420556"
                           y3="5.64972"
                           yFract="0.6298293"
                           z3="9.81555"
                           zFract="0.43611152"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.53808"
                           xFract="0.76210275"
                           y3="2.87931"
                           yFract="0.32098472"
                           z3="9.95834"
                           zFract="0.43720064"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.27478"
                           xFract="0.11472087"
                           y3="0.15316"
                           yFract="0.01707424"
                           z3="9.3977"
                           zFract="0.43916352"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.63535"
                           xFract="0.54019212"
                           y3="7.04478"
                           yFract="0.78535022"
                           z3="10.09727"
                           zFract="0.43651367"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.95841"
                           xFract="0.79001448"
                           y3="8.33054"
                           yFract="0.92868641"
                           z3="10.42463"
                           zFract="0.44021247"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.68495"
                           xFract="0.97522355"
                           y3="4.51929"
                           yFract="0.50380926"
                           z3="10.21419"
                           zFract="0.43744459"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.03531"
                           xFract="0.06587614"
                           y3="0.6159"
                           yFract="0.06866037"
                           z3="5.37486"
                           zFract="0.24940643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31544"
                           xFract="0.06505192"
                           y3="2.8591"
                           yFract="0.31873172"
                           z3="5.52872"
                           zFract="0.24922064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64914"
                           xFract="0.31885566"
                           y3="0.61023"
                           yFract="0.06802828"
                           z3="5.52332"
                           zFract="0.24887349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92271"
                           xFract="0.31584966"
                           y3="2.8813"
                           yFract="0.32120657"
                           z3="5.66834"
                           zFract="0.24824328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20246"
                           xFract="0.14169944"
                           y3="1.28217"
                           yFract="0.14293597"
                           z3="7.55023"
                           zFract="0.34749366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48597"
                           xFract="0.14051058"
                           y3="3.53782"
                           yFract="0.39439524"
                           z3="7.71999"
                           zFract="0.34802701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79249"
                           xFract="0.3909834"
                           y3="1.30162"
                           yFract="0.14510426"
                           z3="7.73237"
                           zFract="0.34857544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09106"
                           xFract="0.39056172"
                           y3="3.56967"
                           yFract="0.39794587"
                           z3="7.86785"
                           zFract="0.34742834"/>
                     <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="3.64141"
                           xFract="0.06853107"
                           y3="5.1046"
                           yFract="0.56905947"
                           z3="5.68103"
                           zFract="0.24882566"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92113"
                           xFract="0.06733014"
                           y3="7.35387"
                           yFract="0.8198075"
                           z3="5.83825"
                           zFract="0.24878934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22066"
                           xFract="0.31877266"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="5.83556"
                           zFract="0.24869689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50812"
                           xFract="0.31731647"
                           y3="7.35538"
                           yFract="0.81997583"
                           z3="5.99918"
                           zFract="0.24890981"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77624"
                           xFract="0.1407626"
                           y3="5.77929"
                           yFract="0.64427373"
                           z3="7.83917"
                           zFract="0.34617971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07977"
                           xFract="0.14241689"
                           y3="8.01859"
                           yFract="0.89391031"
                           z3="8.02849"
                           zFract="0.34760484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3955"
                           xFract="0.39388883"
                           y3="5.78043"
                           yFract="0.64440082"
                           z3="8.00111"
                           zFract="0.3462553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67369"
                           xFract="0.39250058"
                           y3="8.03041"
                           yFract="0.895228"
                           z3="8.1827"
                           zFract="0.34737125"/>
                     <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="6.23238"
                           xFract="0.56839675"
                           y3="0.61323"
                           yFract="0.06836272"
                           z3="5.73064"
                           zFract="0.25118956"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50578"
                           xFract="0.56773273"
                           y3="2.84183"
                           yFract="0.31680646"
                           z3="5.86092"
                           zFract="0.24993579"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80193"
                           xFract="0.81512572"
                           y3="0.64304"
                           yFract="0.07168593"
                           z3="5.86691"
                           zFract="0.25015038"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11515"
                           xFract="0.81946148"
                           y3="2.85092"
                           yFract="0.31781981"
                           z3="6.02269"
                           zFract="0.25001863"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3935"
                           xFract="0.64422912"
                           y3="1.26884"
                           yFract="0.14144995"
                           z3="7.98902"
                           zFract="0.35322589"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65372"
                           xFract="0.63887201"
                           y3="3.55901"
                           yFract="0.3967575"
                           z3="7.97703"
                           zFract="0.34519935"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97771"
                           xFract="0.89209531"
                           y3="1.30369"
                           yFract="0.14533502"
                           z3="8.0922"
                           zFract="0.35057581"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22555"
                           xFract="0.88760003"
                           y3="3.55679"
                           yFract="0.39651002"
                           z3="8.2701"
                           zFract="0.35160014"/>
                     <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="8.79823"
                           xFract="0.56692548"
                           y3="5.10617"
                           yFract="0.56923449"
                           z3="6.00265"
                           zFract="0.24910722"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11246"
                           xFract="0.56870671"
                           y3="7.36181"
                           yFract="0.82069265"
                           z3="6.17413"
                           zFract="0.24963304"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37506"
                           xFract="0.81695813"
                           y3="5.08916"
                           yFract="0.56733822"
                           z3="6.17107"
                           zFract="0.24964109"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66266"
                           xFract="0.81681323"
                           y3="7.33313"
                           yFract="0.81749541"
                           z3="6.31738"
                           zFract="0.24907649"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95828"
                           xFract="0.64145884"
                           y3="5.78331"
                           yFract="0.64472188"
                           z3="8.16277"
                           zFract="0.34647776"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25685"
                           xFract="0.64290744"
                           y3="8.01768"
                           yFract="0.89380886"
                           z3="8.44229"
                           zFract="0.35217833"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5546"
                           xFract="0.89166068"
                           y3="5.79718"
                           yFract="0.6462681"
                           z3="8.3083"
                           zFract="0.34582456"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87333"
                           xFract="0.89608315"
                           y3="8.01309"
                           yFract="0.89329717"
                           z3="8.42827"
                           zFract="0.34397507"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.91633"
                           xFract="0.45394008"
                           y3="2.1242"
                           yFract="0.23680526"
                           z3="9.70864"
                           zFract="0.43713911"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98161"
                           xFract="0.26488689"
                           y3="5.64229"
                           yFract="0.62900101"
                           z3="9.81552"
                           zFract="0.43611449"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.53732"
                           xFract="0.76137846"
                           y3="2.89103"
                           yFract="0.32229127"
                           z3="9.9609"
                           zFract="0.43730397"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.26018"
                           xFract="0.11316518"
                           y3="0.15576"
                           yFract="0.01736408"
                           z3="9.39689"
                           zFract="0.43916311"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.63055"
                           xFract="0.53939995"
                           y3="7.05069"
                           yFract="0.78600907"
                           z3="10.09592"
                           zFract="0.436454"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.03594"
                           xFract="0.06556387"
                           y3="0.62262"
                           yFract="0.06940951"
                           z3="5.3799"
                           zFract="0.24963102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31575"
                           xFract="0.06494639"
                           y3="2.86154"
                           yFract="0.31900373"
                           z3="5.53446"
                           zFract="0.24948631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64802"
                           xFract="0.31848862"
                           y3="0.61489"
                           yFract="0.06854778"
                           z3="5.52713"
                           zFract="0.24904858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92016"
                           xFract="0.31581141"
                           y3="2.87755"
                           yFract="0.32078852"
                           z3="5.67559"
                           zFract="0.24859874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2060"
                           xFract="0.14194778"
                           y3="1.28386"
                           yFract="0.14312438"
                           z3="7.55821"
                           zFract="0.34785688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49033"
                           xFract="0.14114749"
                           y3="3.53394"
                           yFract="0.3939627"
                           z3="7.72956"
                           zFract="0.34847213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8016"
                           xFract="0.39216499"
                           y3="1.2962"
                           yFract="0.14450004"
                           z3="7.73968"
                           zFract="0.34890287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09281"
                           xFract="0.39077475"
                           y3="3.56888"
                           yFract="0.39785781"
                           z3="7.87467"
                           zFract="0.34774617"/>
                     <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="3.64062"
                           xFract="0.06828034"
                           y3="5.10774"
                           yFract="0.56940951"
                           z3="5.68416"
                           zFract="0.24897027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92186"
                           xFract="0.06731408"
                           y3="7.35543"
                           yFract="0.81998141"
                           z3="5.83474"
                           zFract="0.24861914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21792"
                           xFract="0.31886376"
                           y3="5.08163"
                           yFract="0.56649878"
                           z3="5.83665"
                           zFract="0.24876689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50549"
                           xFract="0.31700615"
                           y3="7.35639"
                           yFract="0.82008843"
                           z3="5.99742"
                           zFract="0.24883273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77814"
                           xFract="0.14114117"
                           y3="5.77578"
                           yFract="0.64388244"
                           z3="7.84119"
                           zFract="0.34627533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08103"
                           xFract="0.14251481"
                           y3="8.01902"
                           yFract="0.89395824"
                           z3="8.0219"
                           zFract="0.34728977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39284"
                           xFract="0.39369001"
                           y3="5.77938"
                           yFract="0.64428376"
                           z3="7.99792"
                           zFract="0.34611432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67314"
                           xFract="0.39241965"
                           y3="8.03091"
                           yFract="0.89528374"
                           z3="8.17383"
                           zFract="0.34695378"/>
                     <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="6.23242"
                           xFract="0.56869605"
                           y3="0.60791"
                           yFract="0.06776965"
                           z3="5.72604"
                           zFract="0.25098144"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50595"
                           xFract="0.56761422"
                           y3="2.84426"
                           yFract="0.31707736"
                           z3="5.85742"
                           zFract="0.24976622"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80639"
                           xFract="0.81545633"
                           y3="0.64485"
                           yFract="0.07188771"
                           z3="5.86649"
                           zFract="0.25011469"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1162"
                           xFract="0.81939916"
                           y3="2.85387"
                           yFract="0.31814868"
                           z3="6.02464"
                           zFract="0.25010261"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39742"
                           xFract="0.64483461"
                           y3="1.26476"
                           yFract="0.14099511"
                           z3="7.96934"
                           zFract="0.35229348"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65473"
                           xFract="0.63910236"
                           y3="3.55662"
                           yFract="0.39649106"
                           z3="7.97616"
                           zFract="0.3451594"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98189"
                           xFract="0.89220672"
                           y3="1.30896"
                           yFract="0.14592252"
                           z3="8.10065"
                           zFract="0.35095336"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22949"
                           xFract="0.88770823"
                           y3="3.5617"
                           yFract="0.39705738"
                           z3="8.2661"
                           zFract="0.35139197"/>
                     <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="8.79497"
                           xFract="0.56656593"
                           y3="5.10697"
                           yFract="0.56932367"
                           z3="5.99896"
                           zFract="0.24894131"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11063"
                           xFract="0.56849816"
                           y3="7.36238"
                           yFract="0.82075619"
                           z3="6.17359"
                           zFract="0.24961191"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37704"
                           xFract="0.81683189"
                           y3="5.09488"
                           yFract="0.56797588"
                           z3="6.17294"
                           zFract="0.249714"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66347"
                           xFract="0.81672161"
                           y3="7.33619"
                           yFract="0.81783654"
                           z3="6.31944"
                           zFract="0.24916617"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95503"
                           xFract="0.64123297"
                           y3="5.78172"
                           yFract="0.64454463"
                           z3="8.1625"
                           zFract="0.34647706"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25996"
                           xFract="0.64345463"
                           y3="8.01324"
                           yFract="0.89331389"
                           z3="8.45092"
                           zFract="0.35258367"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55617"
                           xFract="0.89179634"
                           y3="5.79747"
                           yFract="0.64630043"
                           z3="8.31219"
                           zFract="0.34600296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87745"
                           xFract="0.89636757"
                           y3="8.01514"
                           yFract="0.8935257"
                           z3="8.43508"
                           zFract="0.34428085"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.9270"
                           xFract="0.45576781"
                           y3="2.10986"
                           yFract="0.23520664"
                           z3="9.71097"
                           zFract="0.43724213"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98684"
                           xFract="0.26600662"
                           y3="5.63123"
                           yFract="0.62776804"
                           z3="9.8174"
                           zFract="0.43620652"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.53651"
                           xFract="0.76016067"
                           y3="2.91155"
                           yFract="0.32457883"
                           z3="9.96305"
                           zFract="0.4373734"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.23907"
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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="1.03724"
                           xFract="0.06557681"
                           y3="0.62465"
                           yFract="0.06963582"
                           z3="5.38405"
                           zFract="0.24981955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31653"
                           xFract="0.06488629"
                           y3="2.86398"
                           yFract="0.31927574"
                           z3="5.5358"
                           zFract="0.24954317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6485"
                           xFract="0.31837898"
                           y3="0.6177"
                           yFract="0.06886103"
                           z3="5.53019"
                           zFract="0.24918678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91767"
                           xFract="0.31572287"
                           y3="2.87481"
                           yFract="0.32048306"
                           z3="5.68191"
                           zFract="0.24890848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20852"
                           xFract="0.1422508"
                           y3="1.28279"
                           yFract="0.14300509"
                           z3="7.56195"
                           zFract="0.34802773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49296"
                           xFract="0.14163051"
                           y3="3.52982"
                           yFract="0.39350341"
                           z3="7.73491"
                           zFract="0.34872367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80576"
                           xFract="0.39304413"
                           y3="1.28761"
                           yFract="0.14354242"
                           z3="7.74389"
                           zFract="0.34910371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09744"
                           xFract="0.39115678"
                           y3="3.57006"
                           yFract="0.39798935"
                           z3="7.8834"
                           zFract="0.34814245"/>
                     <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="3.64028"
                           xFract="0.06829134"
                           y3="5.10695"
                           yFract="0.56932145"
                           z3="5.68737"
                           zFract="0.24912392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92209"
                           xFract="0.06743849"
                           y3="7.35359"
                           yFract="0.81977628"
                           z3="5.83566"
                           zFract="0.24866492"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21666"
                           xFract="0.31882692"
                           y3="5.0801"
                           yFract="0.56632821"
                           z3="5.83739"
                           zFract="0.24880797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50616"
                           xFract="0.31701705"
                           y3="7.35736"
                           yFract="0.82019656"
                           z3="5.99424"
                           zFract="0.24867924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77922"
                           xFract="0.14131776"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="7.84332"
                           zFract="0.34637481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08162"
                           xFract="0.14262182"
                           y3="8.01812"
                           yFract="0.89385791"
                           z3="8.01953"
                           zFract="0.34717782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3934"
                           xFract="0.39369639"
                           y3="5.78024"
                           yFract="0.64437964"
                           z3="7.99712"
                           zFract="0.34607355"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67389"
                           xFract="0.39257933"
                           y3="8.02934"
                           yFract="0.89510872"
                           z3="8.1702"
                           zFract="0.34678309"/>
                     <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="6.2305"
                           xFract="0.56863706"
                           y3="0.60563"
                           yFract="0.06751547"
                           z3="5.72393"
                           zFract="0.2508913"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50533"
                           xFract="0.56761593"
                           y3="2.84315"
                           yFract="0.31695362"
                           z3="5.85788"
                           zFract="0.24979155"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81093"
                           xFract="0.81591351"
                           y3="0.64452"
                           yFract="0.07185092"
                           z3="5.86751"
                           zFract="0.25015023"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11805"
                           xFract="0.81938197"
                           y3="2.8574"
                           yFract="0.3185422"
                           z3="6.02449"
                           zFract="0.25008431"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39856"
                           xFract="0.64475712"
                           y3="1.26814"
                           yFract="0.14137191"
                           z3="7.96041"
                           zFract="0.3518635"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65509"
                           xFract="0.6391105"
                           y3="3.5571"
                           yFract="0.39654457"
                           z3="7.97277"
                           zFract="0.34499772"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98357"
                           xFract="0.89238744"
                           y3="1.30863"
                           yFract="0.14588573"
                           z3="8.10566"
                           zFract="0.35118528"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23152"
                           xFract="0.8878456"
                           y3="3.56276"
                           yFract="0.39717555"
                           z3="8.26691"
                           zFract="0.35142253"/>
                     <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="8.79389"
                           xFract="0.5664582"
                           y3="5.10703"
                           yFract="0.56933036"
                           z3="5.99745"
                           zFract="0.24887313"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10943"
                           xFract="0.56837661"
                           y3="7.36248"
                           yFract="0.82076734"
                           z3="6.17337"
                           zFract="0.24960483"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37865"
                           xFract="0.81681426"
                           y3="5.0980"
                           yFract="0.5683237"
                           z3="6.17305"
                           zFract="0.24970933"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66643"
                           xFract="0.81687724"
                           y3="7.33854"
                           yFract="0.81809851"
                           z3="6.32267"
                           zFract="0.24930599"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9546"
                           xFract="0.64111755"
                           y3="5.78305"
                           yFract="0.6446929"
                           z3="8.16164"
                           zFract="0.34643553"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26439"
                           xFract="0.64422381"
                           y3="8.0071"
                           yFract="0.89262941"
                           z3="8.45597"
                           zFract="0.35281925"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55833"
                           xFract="0.89190684"
                           y3="5.79924"
                           yFract="0.64649775"
                           z3="8.31566"
                           zFract="0.34615738"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88242"
                           xFract="0.89678968"
                           y3="8.01619"
                           yFract="0.89364276"
                           z3="8.43774"
                           zFract="0.34439017"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.93576"
                           xFract="0.45731262"
                           y3="2.09729"
                           yFract="0.23380534"
                           z3="9.70911"
                           zFract="0.43715015"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98986"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03974"
                           xFract="0.06585179"
                           y3="0.62405"
                           yFract="0.06956893"
                           z3="5.38451"
                           zFract="0.24983503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31697"
                           xFract="0.06482109"
                           y3="2.86592"
                           yFract="0.31949201"
                           z3="5.53535"
                           zFract="0.24951744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64872"
                           xFract="0.31837359"
                           y3="0.61818"
                           yFract="0.06891454"
                           z3="5.53021"
                           zFract="0.24918628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91903"
                           xFract="0.31587099"
                           y3="2.87451"
                           yFract="0.32044962"
                           z3="5.68647"
                           zFract="0.24912006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2109"
                           xFract="0.14257026"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.5618"
                           zFract="0.34801648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49533"
                           xFract="0.14203397"
                           y3="3.52668"
                           yFract="0.39315336"
                           z3="7.73842"
                           zFract="0.34888757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80851"
                           xFract="0.39383528"
                           y3="1.27815"
                           yFract="0.14248783"
                           z3="7.74438"
                           zFract="0.34913468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10022"
                           xFract="0.39130334"
                           y3="3.57226"
                           yFract="0.39823461"
                           z3="7.89112"
                           zFract="0.34849475"/>
                     <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="3.64047"
                           xFract="0.06851684"
                           y3="5.10322"
                           yFract="0.56890563"
                           z3="5.6903"
                           zFract="0.24926775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92315"
                           xFract="0.06772309"
                           y3="7.35031"
                           yFract="0.81941063"
                           z3="5.83852"
                           zFract="0.24880219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21656"
                           xFract="0.31880282"
                           y3="5.08036"
                           yFract="0.5663572"
                           z3="5.83907"
                           zFract="0.24888704"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50791"
                           xFract="0.31714901"
                           y3="7.35803"
                           yFract="0.82027125"
                           z3="5.99177"
                           zFract="0.24855662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78086"
                           xFract="0.14150628"
                           y3="5.77394"
                           yFract="0.64367732"
                           z3="7.84691"
                           zFract="0.34654025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08378"
                           xFract="0.1430222"
                           y3="8.01467"
                           yFract="0.89347331"
                           z3="8.01794"
                           zFract="0.34710238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3952"
                           xFract="0.39370824"
                           y3="5.78316"
                           yFract="0.64470516"
                           z3="7.99769"
                           zFract="0.34609035"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67427"
                           xFract="0.39275656"
                           y3="8.02681"
                           yFract="0.89482667"
                           z3="8.16832"
                           zFract="0.34669757"/>
                     <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="6.23024"
                           xFract="0.56862137"
                           y3="0.60546"
                           yFract="0.06749652"
                           z3="5.72436"
                           zFract="0.25091261"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5031"
                           xFract="0.5675453"
                           y3="2.84054"
                           yFract="0.31666265"
                           z3="5.85878"
                           zFract="0.24984478"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81392"
                           xFract="0.81620143"
                           y3="0.64454"
                           yFract="0.07185315"
                           z3="5.86953"
                           zFract="0.25023681"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1200"
                           xFract="0.8194805"
                           y3="2.85902"
                           yFract="0.3187228"
                           z3="6.02424"
                           zFract="0.25006419"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40066"
                           xFract="0.64475243"
                           y3="1.27188"
                           yFract="0.14178885"
                           z3="7.95586"
                           zFract="0.35163667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65906"
                           xFract="0.63940541"
                           y3="3.5587"
                           yFract="0.39672294"
                           z3="7.97094"
                           zFract="0.34489731"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98368"
                           xFract="0.89242695"
                           y3="1.30811"
                           yFract="0.14582776"
                           z3="8.11021"
                           zFract="0.35140036"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23218"
                           xFract="0.88794216"
                           y3="3.56217"
                           yFract="0.39710978"
                           z3="8.27096"
                           zFract="0.35161257"/>
                     <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="8.79478"
                           xFract="0.56652868"
                           y3="5.10731"
                           yFract="0.56936158"
                           z3="5.99698"
                           zFract="0.24884794"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11152"
                           xFract="0.56859585"
                           y3="7.36217"
                           yFract="0.82073278"
                           z3="6.17278"
                           zFract="0.2495715"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37967"
                           xFract="0.81680735"
                           y3="5.0999"
                           yFract="0.56853551"
                           z3="6.17371"
                           zFract="0.24973433"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66853"
                           xFract="0.81701193"
                           y3="7.33977"
                           yFract="0.81823563"
                           z3="6.32552"
                           zFract="0.24943226"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95722"
                           xFract="0.64131528"
                           y3="5.78405"
                           yFract="0.64480438"
                           z3="8.16084"
                           zFract="0.34638858"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27089"
                           xFract="0.64504483"
                           y3="8.00363"
                           yFract="0.89224257"
                           z3="8.45808"
                           zFract="0.35290578"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56221"
                           xFract="0.89241962"
                           y3="5.79676"
                           yFract="0.64622128"
                           z3="8.32239"
                           zFract="0.34646764"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88552"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04043"
                           xFract="0.06597013"
                           y3="0.62312"
                           yFract="0.06946525"
                           z3="5.38267"
                           zFract="0.24974783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31707"
                           xFract="0.06485186"
                           y3="2.86554"
                           yFract="0.31944965"
                           z3="5.53593"
                           zFract="0.24954513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64931"
                           xFract="0.31850947"
                           y3="0.61676"
                           yFract="0.06875624"
                           z3="5.52753"
                           zFract="0.24906059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9230"
                           xFract="0.31620866"
                           y3="2.87534"
                           yFract="0.32054215"
                           z3="5.68789"
                           zFract="0.24917417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21173"
                           xFract="0.14277988"
                           y3="1.27885"
                           yFract="0.14256586"
                           z3="7.56004"
                           zFract="0.347935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4984"
                           xFract="0.14252232"
                           y3="3.52323"
                           yFract="0.39276876"
                           z3="7.73915"
                           zFract="0.34891889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80857"
                           xFract="0.3939849"
                           y3="1.27556"
                           yFract="0.14219909"
                           z3="7.7433"
                           zFract="0.34908791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09966"
                           xFract="0.39120978"
                           y3="3.57297"
                           yFract="0.39831376"
                           z3="7.89488"
                           zFract="0.34867246"/>
                     <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="3.64098"
                           xFract="0.06867387"
                           y3="5.10128"
                           yFract="0.56868936"
                           z3="5.69196"
                           zFract="0.24934779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92401"
                           xFract="0.06792617"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.83922"
                           zFract="0.24883632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21882"
                           xFract="0.31903849"
                           y3="5.08005"
                           yFract="0.56632264"
                           z3="5.84178"
                           zFract="0.24900881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50979"
                           xFract="0.31738572"
                           y3="7.35704"
                           yFract="0.82016089"
                           z3="5.99165"
                           zFract="0.24854719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78233"
                           xFract="0.1416978"
                           y3="5.77305"
                           yFract="0.6435781"
                           z3="7.84938"
                           zFract="0.34665395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08677"
                           xFract="0.14339563"
                           y3="8.01315"
                           yFract="0.89330386"
                           z3="8.01763"
                           zFract="0.34708168"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39834"
                           xFract="0.39392569"
                           y3="5.78471"
                           yFract="0.64487795"
                           z3="7.99831"
                           zFract="0.34610794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67638"
                           xFract="0.39309546"
                           y3="8.02438"
                           yFract="0.89455578"
                           z3="8.16778"
                           zFract="0.34667008"/>
                     <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="6.23264"
                           xFract="0.56888446"
                           y3="0.6049"
                           yFract="0.06743409"
                           z3="5.72438"
                           zFract="0.25090757"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50297"
                           xFract="0.56747943"
                           y3="2.8415"
                           yFract="0.31676967"
                           z3="5.85929"
                           zFract="0.2498676"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81505"
                           xFract="0.8162779"
                           y3="0.64513"
                           yFract="0.07191892"
                           z3="5.87068"
                           zFract="0.25028679"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12104"
                           xFract="0.81971653"
                           y3="2.85658"
                           yFract="0.31845079"
                           z3="6.02546"
                           zFract="0.25012279"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40448"
                           xFract="0.64508892"
                           y3="1.27247"
                           yFract="0.14185462"
                           z3="7.95364"
                           zFract="0.35151999"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66295"
                           xFract="0.63967648"
                           y3="3.56059"
                           yFract="0.39693364"
                           z3="7.96957"
                           zFract="0.34481834"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98563"
                           xFract="0.89259268"
                           y3="1.30852"
                           yFract="0.14587347"
                           z3="8.11376"
                           zFract="0.35156143"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23336"
                           xFract="0.88814285"
                           y3="3.56061"
                           yFract="0.39693587"
                           z3="8.27456"
                           zFract="0.35178151"/>
                     <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="8.79581"
                           xFract="0.56661881"
                           y3="5.10748"
                           yFract="0.56938053"
                           z3="5.99655"
                           zFract="0.24882441"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11595"
                           xFract="0.5689902"
                           y3="7.36278"
                           yFract="0.82080078"
                           z3="6.17301"
                           zFract="0.24956854"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38153"
                           xFract="0.8169716"
                           y3="5.10018"
                           yFract="0.56856673"
                           z3="6.17689"
                           zFract="0.24987843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66981"
                           xFract="0.81727671"
                           y3="7.33723"
                           yFract="0.81795247"
                           z3="6.32697"
                           zFract="0.24950117"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96153"
                           xFract="0.64163583"
                           y3="5.78578"
                           yFract="0.64499724"
                           z3="8.16372"
                           zFract="0.34650905"/>
                     <atom elementType="Cu"
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                           x3="11.27485"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04037"
                           xFract="0.06608428"
                           y3="0.62096"
                           yFract="0.06922446"
                           z3="5.37981"
                           zFract="0.24961677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31796"
                           xFract="0.06504951"
                           y3="2.86353"
                           yFract="0.31922557"
                           z3="5.5374"
                           zFract="0.24961523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65113"
                           xFract="0.31883478"
                           y3="0.61407"
                           yFract="0.06845636"
                           z3="5.5238"
                           zFract="0.24888396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92868"
                           xFract="0.31672939"
                           y3="2.87585"
                           yFract="0.320599"
                           z3="5.68751"
                           zFract="0.24913902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21349"
                           xFract="0.14318713"
                           y3="1.27458"
                           yFract="0.14208984"
                           z3="7.55713"
                           zFract="0.34779984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50192"
                           xFract="0.14312968"
                           y3="3.51842"
                           yFract="0.39223254"
                           z3="7.73956"
                           zFract="0.3489361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80876"
                           xFract="0.39402159"
                           y3="1.27523"
                           yFract="0.14216231"
                           z3="7.74091"
                           zFract="0.34897523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09928"
                           xFract="0.39120748"
                           y3="3.57235"
                           yFract="0.39824464"
                           z3="7.8994"
                           zFract="0.34888771"/>
                     <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="3.64304"
                           xFract="0.06897351"
                           y3="5.09947"
                           yFract="0.56848758"
                           z3="5.69353"
                           zFract="0.24941889"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92544"
                           xFract="0.06819879"
                           y3="7.34573"
                           yFract="0.81890005"
                           z3="5.8386"
                           zFract="0.248807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22319"
                           xFract="0.31947425"
                           y3="5.07981"
                           yFract="0.56629589"
                           z3="5.8456"
                           zFract="0.24917671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51267"
                           xFract="0.31777906"
                           y3="7.35497"
                           yFract="0.81993012"
                           z3="5.99266"
                           zFract="0.24858995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78495"
                           xFract="0.14202436"
                           y3="5.77173"
                           yFract="0.64343094"
                           z3="7.85223"
                           zFract="0.34678297"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0915"
                           xFract="0.14395059"
                           y3="8.01139"
                           yFract="0.89310765"
                           z3="8.01628"
                           zFract="0.34700732"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40331"
                           xFract="0.3943889"
                           y3="5.78502"
                           yFract="0.64491251"
                           z3="8.00068"
                           zFract="0.34620482"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68189"
                           xFract="0.39374581"
                           y3="8.02226"
                           yFract="0.89431944"
                           z3="8.16678"
                           zFract="0.34661058"/>
                     <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="6.23744"
                           xFract="0.5693951"
                           y3="0.60406"
                           yFract="0.06734045"
                           z3="5.72365"
                           zFract="0.2508607"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50545"
                           xFract="0.56753035"
                           y3="2.8449"
                           yFract="0.31714871"
                           z3="5.86012"
                           zFract="0.2498939"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81603"
                           xFract="0.81636208"
                           y3="0.64532"
                           yFract="0.0719401"
                           z3="5.87123"
                           zFract="0.25030957"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12268"
                           xFract="0.82012717"
                           y3="2.85204"
                           yFract="0.31794467"
                           z3="6.02795"
                           zFract="0.25024304"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41098"
                           xFract="0.64571446"
                           y3="1.27252"
                           yFract="0.1418602"
                           z3="7.9509"
                           zFract="0.35137196"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66742"
                           xFract="0.6399803"
                           y3="3.5629"
                           yFract="0.39719116"
                           z3="7.96767"
                           zFract="0.344712"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99004"
                           xFract="0.89298954"
                           y3="1.30905"
                           yFract="0.14593255"
                           z3="8.11916"
                           zFract="0.35180243"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23689"
                           xFract="0.88863068"
                           y3="3.55797"
                           yFract="0.39664156"
                           z3="8.2799"
                           zFract="0.35202751"/>
                     <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="8.79939"
                           xFract="0.56692544"
                           y3="5.10819"
                           yFract="0.56945968"
                           z3="5.99625"
                           zFract="0.24879875"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12255"
                           xFract="0.5695982"
                           y3="7.36332"
                           yFract="0.82086098"
                           z3="6.17428"
                           zFract="0.24960848"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38396"
                           xFract="0.81731423"
                           y3="5.09824"
                           yFract="0.56835046"
                           z3="6.18245"
                           zFract="0.25013681"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67282"
                           xFract="0.8178692"
                           y3="7.3318"
                           yFract="0.81734714"
                           z3="6.32815"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03979"
                           xFract="0.06629976"
                           y3="0.61607"
                           yFract="0.06867932"
                           z3="5.37791"
                           zFract="0.24953702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32128"
                           xFract="0.0655759"
                           y3="2.85983"
                           yFract="0.3188131"
                           z3="5.5391"
                           zFract="0.24969198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6551"
                           xFract="0.31938458"
                           y3="0.61108"
                           yFract="0.06812304"
                           z3="5.5229"
                           zFract="0.24883507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93242"
                           xFract="0.31720976"
                           y3="2.87371"
                           yFract="0.32036044"
                           z3="5.68318"
                           zFract="0.24892764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21876"
                           xFract="0.14403474"
                           y3="1.26849"
                           yFract="0.14141093"
                           z3="7.55398"
                           zFract="0.34764629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50183"
                           xFract="0.14330034"
                           y3="3.51519"
                           yFract="0.39187246"
                           z3="7.74117"
                           zFract="0.34901767"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81231"
                           xFract="0.3942809"
                           y3="1.27674"
                           yFract="0.14233064"
                           z3="7.7369"
                           zFract="0.34877339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10319"
                           xFract="0.39176591"
                           y3="3.5691"
                           yFract="0.39788233"
                           z3="7.90533"
                           zFract="0.34916145"/>
                     <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="3.64872"
                           xFract="0.06962863"
                           y3="5.09756"
                           yFract="0.56827465"
                           z3="5.69393"
                           zFract="0.24942455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92841"
                           xFract="0.06860361"
                           y3="7.34361"
                           yFract="0.81866371"
                           z3="5.83549"
                           zFract="0.24865534"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22823"
                           xFract="0.31988425"
                           y3="5.0812"
                           yFract="0.56645084"
                           z3="5.84822"
                           zFract="0.24928338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51597"
                           xFract="0.318208"
                           y3="7.35299"
                           yFract="0.81970939"
                           z3="5.99466"
                           zFract="0.24867804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78983"
                           xFract="0.14256494"
                           y3="5.77049"
                           yFract="0.64329271"
                           z3="7.85511"
                           zFract="0.34690675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09723"
                           xFract="0.14471217"
                           y3="8.00765"
                           yFract="0.89269072"
                           z3="8.01084"
                           zFract="0.34674054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40775"
                           xFract="0.39498801"
                           y3="5.78196"
                           yFract="0.64457138"
                           z3="8.00793"
                           zFract="0.34653896"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69217"
                           xFract="0.39464067"
                           y3="8.02404"
                           yFract="0.89451787"
                           z3="8.16389"
                           zFract="0.34644168"/>
                     <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="6.24379"
                           xFract="0.5700017"
                           y3="0.60419"
                           yFract="0.06735494"
                           z3="5.72189"
                           zFract="0.25075918"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51269"
                           xFract="0.56797309"
                           y3="2.84953"
                           yFract="0.31766486"
                           z3="5.86138"
                           zFract="0.24992468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81672"
                           xFract="0.81653318"
                           y3="0.64344"
                           yFract="0.07173052"
                           z3="5.86948"
                           zFract="0.25022821"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12585"
                           xFract="0.82062074"
                           y3="2.84867"
                           yFract="0.31756898"
                           z3="6.03092"
                           zFract="0.25037955"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41894"
                           xFract="0.64644504"
                           y3="1.27322"
                           yFract="0.14193823"
                           z3="7.94777"
                           zFract="0.35120024"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67046"
                           xFract="0.64023973"
                           y3="3.56352"
                           yFract="0.39726027"
                           z3="7.9671"
                           zFract="0.34467531"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99636"
                           xFract="0.89361601"
                           y3="1.30877"
                           yFract="0.14590134"
                           z3="8.12667"
                           zFract="0.35213876"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24461"
                           xFract="0.88953742"
                           y3="3.55508"
                           yFract="0.39631938"
                           z3="8.28711"
                           zFract="0.35235001"/>
                     <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="8.80952"
                           xFract="0.56777193"
                           y3="5.11058"
                           yFract="0.56972612"
                           z3="5.99683"
                           zFract="0.24879287"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12804"
                           xFract="0.57022663"
                           y3="7.36156"
                           yFract="0.82066478"
                           z3="6.17713"
                           zFract="0.24972995"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38442"
                           xFract="0.81775907"
                           y3="5.09103"
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04065"
                           xFract="0.06644342"
                           y3="0.61498"
                           yFract="0.06855781"
                           z3="5.37796"
                           zFract="0.24953872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32299"
                           xFract="0.06583005"
                           y3="2.85823"
                           yFract="0.31863473"
                           z3="5.53876"
                           zFract="0.24967369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65704"
                           xFract="0.31961265"
                           y3="0.61035"
                           yFract="0.06804166"
                           z3="5.5234"
                           zFract="0.24885426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93319"
                           xFract="0.31731473"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.68245"
                           zFract="0.24889192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22061"
                           xFract="0.14438793"
                           y3="1.26535"
                           yFract="0.14106089"
                           z3="7.55303"
                           zFract="0.3476014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50273"
                           xFract="0.14348397"
                           y3="3.51345"
                           yFract="0.39167848"
                           z3="7.74138"
                           zFract="0.34902788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81387"
                           xFract="0.39438561"
                           y3="1.27757"
                           yFract="0.14242317"
                           z3="7.73539"
                           zFract="0.34869631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10508"
                           xFract="0.39194139"
                           y3="3.56923"
                           yFract="0.39789682"
                           z3="7.90415"
                           zFract="0.34910015"/>
                     <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="3.6511"
                           xFract="0.06993977"
                           y3="5.0961"
                           yFract="0.56811189"
                           z3="5.69437"
                           zFract="0.24944087"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92926"
                           xFract="0.06872353"
                           y3="7.34293"
                           yFract="0.81858791"
                           z3="5.83482"
                           zFract="0.24862243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23042"
                           xFract="0.32010927"
                           y3="5.08096"
                           yFract="0.56642409"
                           z3="5.84893"
                           zFract="0.24931094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51756"
                           xFract="0.31841168"
                           y3="7.35209"
                           yFract="0.81960906"
                           z3="5.99524"
                           zFract="0.2487023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79186"
                           xFract="0.14280393"
                           y3="5.76972"
                           yFract="0.64320687"
                           z3="7.8540"
                           zFract="0.34684985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10016"
                           xFract="0.14510868"
                           y3="8.00561"
                           yFract="0.8924633"
                           z3="8.00814"
                           zFract="0.34660818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41151"
                           xFract="0.3953909"
                           y3="5.78125"
                           yFract="0.64449223"
                           z3="8.00893"
                           zFract="0.34657644"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69676"
                           xFract="0.39502883"
                           y3="8.02504"
                           yFract="0.89462935"
                           z3="8.16313"
                           zFract="0.34639093"/>
                     <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="6.2453"
                           xFract="0.57014322"
                           y3="0.60427"
                           yFract="0.06736386"
                           z3="5.72115"
                           zFract="0.25071979"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51508"
                           xFract="0.56814692"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.8612"
                           zFract="0.24990758"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8177"
                           xFract="0.81671787"
                           y3="0.64182"
                           yFract="0.07154993"
                           z3="5.8697"
                           zFract="0.25023846"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12773"
                           xFract="0.82085522"
                           y3="2.84772"
                           yFract="0.31746308"
                           z3="6.03226"
                           zFract="0.2504389"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42271"
                           xFract="0.6467817"
                           y3="1.27372"
                           yFract="0.14199397"
                           z3="7.94441"
                           zFract="0.35103011"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67303"
                           xFract="0.64057534"
                           y3="3.56195"
                           yFract="0.39708525"
                           z3="7.96828"
                           zFract="0.34472616"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99815"
                           xFract="0.89382347"
                           y3="1.30815"
                           yFract="0.14583222"
                           z3="8.12929"
                           zFract="0.35225816"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.88978619"
                           y3="3.55342"
                           yFract="0.39613433"
                           z3="8.29002"
                           zFract="0.35248531"/>
                     <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="8.81278"
                           xFract="0.56800376"
                           y3="5.11208"
                           yFract="0.56989334"
                           z3="5.99818"
                           zFract="0.24884461"/>
                     <atom elementType="Cu"
                           id="a58"
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                           xFract="0.57052627"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04243"
                           xFract="0.06661049"
                           y3="0.61507"
                           yFract="0.06856784"
                           z3="5.37823"
                           zFract="0.24954616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32422"
                           xFract="0.06600836"
                           y3="2.85716"
                           yFract="0.31851545"
                           z3="5.5379"
                           zFract="0.24963138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65874"
                           xFract="0.31979641"
                           y3="0.6100"
                           yFract="0.06800264"
                           z3="5.52392"
                           zFract="0.24887446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93378"
                           xFract="0.3173701"
                           y3="2.87319"
                           yFract="0.32030247"
                           z3="5.68293"
                           zFract="0.2489128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22198"
                           xFract="0.14464975"
                           y3="1.26302"
                           yFract="0.14080114"
                           z3="7.55266"
                           zFract="0.34758389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50438"
                           xFract="0.14376063"
                           y3="3.51134"
                           yFract="0.39144326"
                           z3="7.7415"
                           zFract="0.3490323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81549"
                           xFract="0.39450555"
                           y3="1.27823"
                           yFract="0.14249674"
                           z3="7.73554"
                           zFract="0.3486976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10674"
                           xFract="0.39207464"
                           y3="3.56972"
                           yFract="0.39795145"
                           z3="7.90145"
                           zFract="0.34896723"/>
                     <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="3.65243"
                           xFract="0.07015663"
                           y3="5.09451"
                           yFract="0.56793464"
                           z3="5.69487"
                           zFract="0.24946326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93005"
                           xFract="0.06884377"
                           y3="7.34214"
                           yFract="0.81849984"
                           z3="5.83428"
                           zFract="0.24859601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23261"
                           xFract="0.32036706"
                           y3="5.08013"
                           yFract="0.56633156"
                           z3="5.84884"
                           zFract="0.24930176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51916"
                           xFract="0.31859855"
                           y3="7.35151"
                           yFract="0.8195444"
                           z3="5.99508"
                           zFract="0.24869111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79426"
                           xFract="0.14309979"
                           y3="5.76857"
                           yFract="0.64307867"
                           z3="7.85248"
                           zFract="0.34677317"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10318"
                           xFract="0.14552499"
                           y3="8.00337"
                           yFract="0.89221359"
                           z3="8.00634"
                           zFract="0.34651834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41527"
                           xFract="0.39575547"
                           y3="5.78123"
                           yFract="0.64449"
                           z3="8.00906"
                           zFract="0.34657176"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70028"
                           xFract="0.39534632"
                           y3="8.02545"
                           yFract="0.89467506"
                           z3="8.16299"
                           zFract="0.34637349"/>
                     <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="6.2455"
                           xFract="0.57017921"
                           y3="0.60397"
                           yFract="0.06733042"
                           z3="5.72048"
                           zFract="0.25068813"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51658"
                           xFract="0.56828914"
                           y3="2.85061"
                           yFract="0.31778525"
                           z3="5.86031"
                           zFract="0.2498612"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81937"
                           xFract="0.81695204"
                           y3="0.64051"
                           yFract="0.07140389"
                           z3="5.87034"
                           zFract="0.25026601"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12948"
                           xFract="0.82106215"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="6.03341"
                           zFract="0.2504892"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42525"
                           xFract="0.64699224"
                           y3="1.27435"
                           yFract="0.1420642"
                           z3="7.94025"
                           zFract="0.35082558"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67566"
                           xFract="0.64096284"
                           y3="3.55955"
                           yFract="0.3968177"
                           z3="7.96891"
                           zFract="0.34475228"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99905"
                           xFract="0.89397821"
                           y3="1.30693"
                           yFract="0.14569621"
                           z3="8.13098"
                           zFract="0.35233728"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24682"
                           xFract="0.88993041"
                           y3="3.55185"
                           yFract="0.39595931"
                           z3="8.2924"
                           zFract="0.35259845"/>
                     <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="8.81416"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a65" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04507"
                           xFract="0.06674907"
                           y3="0.61717"
                           yFract="0.06880195"
                           z3="5.37877"
                           zFract="0.2495605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32409"
                           xFract="0.06597803"
                           y3="2.85748"
                           yFract="0.31855112"
                           z3="5.53652"
                           zFract="0.24956615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6593"
                           xFract="0.31982667"
                           y3="0.61043"
                           yFract="0.06805058"
                           z3="5.52427"
                           zFract="0.24888863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93381"
                           xFract="0.31731635"
                           y3="2.87421"
                           yFract="0.32041618"
                           z3="5.68534"
                           zFract="0.24902464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22194"
                           xFract="0.14464255"
                           y3="1.26308"
                           yFract="0.14080783"
                           z3="7.55346"
                           zFract="0.34762163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50663"
                           xFract="0.14408308"
                           y3="3.50945"
                           yFract="0.39123256"
                           z3="7.74141"
                           zFract="0.34902472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81655"
                           xFract="0.39460302"
                           y3="1.27832"
                           yFract="0.14250678"
                           z3="7.73852"
                           zFract="0.3488349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1073"
                           xFract="0.39207768"
                           y3="3.57064"
                           yFract="0.39805401"
                           z3="7.89723"
                           zFract="0.34876511"/>
                     <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="3.65136"
                           xFract="0.07011817"
                           y3="5.09334"
                           yFract="0.56780421"
                           z3="5.69523"
                           zFract="0.24948528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93041"
                           xFract="0.06891411"
                           y3="7.3415"
                           yFract="0.81842849"
                           z3="5.83419"
                           zFract="0.2485918"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23387"
                           xFract="0.32057215"
                           y3="5.07863"
                           yFract="0.56616434"
                           z3="5.84739"
                           zFract="0.24923226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5201"
                           xFract="0.31867775"
                           y3="7.35172"
                           yFract="0.81956782"
                           z3="5.99373"
                           zFract="0.24862439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79629"
                           xFract="0.14336876"
                           y3="5.76726"
                           yFract="0.64293263"
                           z3="7.85091"
                           zFract="0.34669548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10511"
                           xFract="0.14580263"
                           y3="8.00173"
                           yFract="0.89203076"
                           z3="8.00687"
                           zFract="0.3465405"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41744"
                           xFract="0.3958997"
                           y3="5.78241"
                           yFract="0.64462155"
                           z3="8.0076"
                           zFract="0.34649469"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70046"
                           xFract="0.39540759"
                           y3="8.02466"
                           yFract="0.89458699"
                           z3="8.16399"
                           zFract="0.34642144"/>
                     <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="6.24332"
                           xFract="0.57001624"
                           y3="0.60311"
                           yFract="0.06723454"
                           z3="5.72023"
                           zFract="0.25068407"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51591"
                           xFract="0.56831656"
                           y3="2.84895"
                           yFract="0.3176002"
                           z3="5.85855"
                           zFract="0.24978292"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82154"
                           xFract="0.81717291"
                           y3="0.64031"
                           yFract="0.07138159"
                           z3="5.87146"
                           zFract="0.25031289"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13028"
                           xFract="0.82113615"
                           y3="2.8471"
                           yFract="0.31739396"
                           z3="6.03375"
                           zFract="0.25050283"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42459"
                           xFract="0.64689568"
                           y3="1.27494"
                           yFract="0.14212998"
                           z3="7.93643"
                           zFract="0.35064639"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67728"
                           xFract="0.64127881"
                           y3="3.55668"
                           yFract="0.39649775"
                           z3="7.9683"
                           zFract="0.34472364"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9980"
                           xFract="0.89397501"
                           y3="1.30516"
                           yFract="0.14549889"
                           z3="8.13033"
                           zFract="0.35231262"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24539"
                           xFract="0.88983383"
                           y3="3.5511"
                           yFract="0.3958757"
                           z3="8.29288"
                           zFract="0.35262646"/>
                     <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"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04812"
                           xFract="0.0669667"
                           y3="0.61856"
                           yFract="0.06895691"
                           z3="5.37964"
                           zFract="0.2495904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3241"
                           xFract="0.0659068"
                           y3="2.85878"
                           yFract="0.31869604"
                           z3="5.53611"
                           zFract="0.24954462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66005"
                           xFract="0.31987806"
                           y3="0.61081"
                           yFract="0.06809294"
                           z3="5.52631"
                           zFract="0.24898201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93293"
                           xFract="0.31725073"
                           y3="2.87386"
                           yFract="0.32037716"
                           z3="5.68681"
                           zFract="0.24909707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22411"
                           xFract="0.1447146"
                           y3="1.26556"
                           yFract="0.1410843"
                           z3="7.55467"
                           zFract="0.34766828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50717"
                           xFract="0.14412029"
                           y3="3.50972"
                           yFract="0.39126266"
                           z3="7.74146"
                           zFract="0.34902507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39511974"
                           y3="1.27556"
                           yFract="0.14219909"
                           z3="7.74281"
                           zFract="0.34903093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11027"
                           xFract="0.39244141"
                           y3="3.56926"
                           yFract="0.39790017"
                           z3="7.89491"
                           zFract="0.34864946"/>
                     <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="3.65066"
                           xFract="0.07002884"
                           y3="5.09373"
                           yFract="0.56784768"
                           z3="5.69555"
                           zFract="0.24950174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92992"
                           xFract="0.06886563"
                           y3="7.34152"
                           yFract="0.81843072"
                           z3="5.83576"
                           zFract="0.2486672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23395"
                           xFract="0.32056544"
                           y3="5.07889"
                           yFract="0.56619332"
                           z3="5.84412"
                           zFract="0.24907742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52112"
                           xFract="0.31869916"
                           y3="7.35311"
                           yFract="0.81972277"
                           z3="5.99194"
                           zFract="0.24853473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79759"
                           xFract="0.14353274"
                           y3="5.76657"
                           yFract="0.64285571"
                           z3="7.84802"
                           zFract="0.34655662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10634"
                           xFract="0.14608978"
                           y3="7.9987"
                           yFract="0.89169298"
                           z3="8.00526"
                           zFract="0.3464661"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41724"
                           xFract="0.39592035"
                           y3="5.78169"
                           yFract="0.64454128"
                           z3="8.00736"
                           zFract="0.34648515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70052"
                           xFract="0.39536452"
                           y3="8.02554"
                           yFract="0.89468509"
                           z3="8.16161"
                           zFract="0.34630758"/>
                     <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="6.23985"
                           xFract="0.56971968"
                           y3="0.60241"
                           yFract="0.06715651"
                           z3="5.72011"
                           zFract="0.25068959"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51564"
                           xFract="0.5684987"
                           y3="2.8452"
                           yFract="0.31718215"
                           z3="5.85532"
                           zFract="0.24963767"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82411"
                           xFract="0.81746243"
                           y3="0.63957"
                           yFract="0.0712991"
                           z3="5.87157"
                           zFract="0.25031189"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13123"
                           xFract="0.82111969"
                           y3="2.84905"
                           yFract="0.31761135"
                           z3="6.03293"
                           zFract="0.25045817"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42035"
                           xFract="0.64636255"
                           y3="1.27716"
                           yFract="0.14237746"
                           z3="7.93178"
                           zFract="0.35043567"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67677"
                           xFract="0.64148274"
                           y3="3.55212"
                           yFract="0.3959894"
                           z3="7.96849"
                           zFract="0.34474168"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99652"
                           xFract="0.89397577"
                           y3="1.30257"
                           yFract="0.14521016"
                           z3="8.12846"
                           zFract="0.35223305"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24483"
                           xFract="0.88974971"
                           y3="3.55164"
                           yFract="0.39593589"
                           z3="8.29272"
                           zFract="0.35261963"/>
                     <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"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04912"
                           xFract="0.06706726"
                           y3="0.61849"
                           yFract="0.0689491"
                           z3="5.38021"
                           zFract="0.2496145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3248"
                           xFract="0.0658995"
                           y3="2.86013"
                           yFract="0.31884654"
                           z3="5.53705"
                           zFract="0.24958467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66047"
                           xFract="0.31986979"
                           y3="0.61169"
                           yFract="0.06819104"
                           z3="5.52786"
                           zFract="0.24905241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93155"
                           xFract="0.31718619"
                           y3="2.87262"
                           yFract="0.32023892"
                           z3="5.68638"
                           zFract="0.24908285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22524"
                           xFract="0.1447533"
                           y3="1.26683"
                           yFract="0.14122588"
                           z3="7.55558"
                           zFract="0.3477058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50836"
                           xFract="0.14426086"
                           y3="3.50926"
                           yFract="0.39121138"
                           z3="7.73987"
                           zFract="0.34894743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82118"
                           xFract="0.39532657"
                           y3="1.27335"
                           yFract="0.14195272"
                           z3="7.74442"
                           zFract="0.34910802"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11237"
                           xFract="0.39270216"
                           y3="3.56822"
                           yFract="0.39778423"
                           z3="7.89432"
                           zFract="0.34861732"/>
                     <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="3.65083"
                           xFract="0.06992644"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.69481"
                           zFract="0.24946278"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93054"
                           xFract="0.06888447"
                           y3="7.34226"
                           yFract="0.81851322"
                           z3="5.83436"
                           zFract="0.24859817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23336"
                           xFract="0.3204601"
                           y3="5.07976"
                           yFract="0.56629031"
                           z3="5.84239"
                           zFract="0.2489961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52117"
                           xFract="0.31872565"
                           y3="7.35272"
                           yFract="0.8196793"
                           z3="5.99118"
                           zFract="0.2484994"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79675"
                           xFract="0.14350596"
                           y3="5.76559"
                           yFract="0.64274646"
                           z3="7.84489"
                           zFract="0.3464131"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10756"
                           xFract="0.14617828"
                           y3="7.99923"
                           yFract="0.89175206"
                           z3="8.00412"
                           zFract="0.34640795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41753"
                           xFract="0.39610443"
                           y3="5.77888"
                           yFract="0.64422803"
                           z3="8.00579"
                           zFract="0.34641498"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70069"
                           xFract="0.3953432"
                           y3="8.02622"
                           yFract="0.8947609"
                           z3="8.15908"
                           zFract="0.34618666"/>
                     <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="6.23861"
                           xFract="0.56964369"
                           y3="0.60162"
                           yFract="0.06706844"
                           z3="5.71944"
                           zFract="0.2506629"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51609"
                           xFract="0.56862772"
                           y3="2.84366"
                           yFract="0.31701047"
                           z3="5.85316"
                           zFract="0.2495371"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8247"
                           xFract="0.81749947"
                           y3="0.63993"
                           yFract="0.07133923"
                           z3="5.86991"
                           zFract="0.25023132"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13167"
                           xFract="0.82110447"
                           y3="2.85009"
                           yFract="0.31772728"
                           z3="6.03228"
                           zFract="0.25042451"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41837"
                           xFract="0.64624056"
                           y3="1.27591"
                           yFract="0.14223811"
                           z3="7.92847"
                           zFract="0.35028741"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67529"
                           xFract="0.6415307"
                           y3="3.54868"
                           yFract="0.39560591"
                           z3="7.9689"
                           zFract="0.34477103"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9967"
                           xFract="0.8940537"
                           y3="1.30148"
                           yFract="0.14508865"
                           z3="8.12709"
                           zFract="0.35216975"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24446"
                           xFract="0.88971228"
                           y3="3.55167"
                           yFract="0.39593924"
                           z3="8.29155"
                           zFract="0.35256548"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" 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"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="1.0489"
                           xFract="0.06704543"
                           y3="0.6185"
                           yFract="0.06895022"
                           z3="5.37993"
                           zFract="0.24960192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32469"
                           xFract="0.06584389"
                           y3="2.86094"
                           yFract="0.31893684"
                           z3="5.53745"
                           zFract="0.24960249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65975"
                           xFract="0.31976688"
                           y3="0.61229"
                           yFract="0.06825793"
                           z3="5.52706"
                           zFract="0.24901577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9315"
                           xFract="0.31718191"
                           y3="2.87261"
                           yFract="0.32023781"
                           z3="5.68558"
                           zFract="0.24904529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22465"
                           xFract="0.14471071"
                           y3="1.26657"
                           yFract="0.14119689"
                           z3="7.55586"
                           zFract="0.34772114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51016"
                           xFract="0.14450649"
                           y3="3.50797"
                           yFract="0.39106757"
                           z3="7.73836"
                           zFract="0.3488732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81991"
                           xFract="0.39520214"
                           y3="1.27338"
                           yFract="0.14195607"
                           z3="7.74377"
                           zFract="0.34908099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11175"
                           xFract="0.39265722"
                           y3="3.56795"
                           yFract="0.39775413"
                           z3="7.89328"
                           zFract="0.34857052"/>
                     <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="3.65059"
                           xFract="0.06984271"
                           y3="5.09696"
                           yFract="0.56820776"
                           z3="5.69301"
                           zFract="0.24937678"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93078"
                           xFract="0.06880105"
                           y3="7.34418"
                           yFract="0.81872726"
                           z3="5.83377"
                           zFract="0.24856645"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23314"
                           xFract="0.32048881"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84296"
                           zFract="0.24902511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52072"
                           xFract="0.31877711"
                           y3="7.35101"
                           yFract="0.81948866"
                           z3="5.99107"
                           zFract="0.24849837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79638"
                           xFract="0.14348297"
                           y3="5.76536"
                           yFract="0.64272082"
                           z3="7.84384"
                           zFract="0.34636504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10779"
                           xFract="0.14612999"
                           y3="8.0005"
                           yFract="0.89189364"
                           z3="8.00389"
                           zFract="0.34639432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41763"
                           xFract="0.39621349"
                           y3="5.77709"
                           yFract="0.64402848"
                           z3="8.00402"
                           zFract="0.34633423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69999"
                           xFract="0.39528775"
                           y3="8.0260"
                           yFract="0.89473637"
                           z3="8.15804"
                           zFract="0.34614001"/>
                     <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="6.23934"
                           xFract="0.56976645"
                           y3="0.60068"
                           yFract="0.06696365"
                           z3="5.71853"
                           zFract="0.25061946"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51575"
                           xFract="0.56853321"
                           y3="2.84477"
                           yFract="0.31713421"
                           z3="5.85301"
                           zFract="0.24952916"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82402"
                           xFract="0.81743707"
                           y3="0.63987"
                           yFract="0.07133254"
                           z3="5.86979"
                           zFract="0.25022773"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1319"
                           xFract="0.82119056"
                           y3="2.84894"
                           yFract="0.31759908"
                           z3="6.03223"
                           zFract="0.25042341"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41945"
                           xFract="0.64648379"
                           y3="1.27341"
                           yFract="0.14195941"
                           z3="7.92704"
                           zFract="0.35022104"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67446"
                           xFract="0.64155653"
                           y3="3.54677"
                           yFract="0.39539299"
                           z3="7.96797"
                           zFract="0.34473277"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99758"
                           xFract="0.89411599"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.12617"
                           zFract="0.35212315"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2442"
                           xFract="0.88970269"
                           y3="3.55139"
                           yFract="0.39590802"
                           z3="8.29045"
                           zFract="0.35251484"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.51">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04887"
                           xFract="0.06704198"
                           y3="0.61851"
                           yFract="0.06895133"
                           z3="5.37989"
                           zFract="0.2496001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32468"
                           xFract="0.0658357"
                           y3="2.86107"
                           yFract="0.31895133"
                           z3="5.53752"
                           zFract="0.24960561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65963"
                           xFract="0.31974972"
                           y3="0.61239"
                           yFract="0.06826908"
                           z3="5.52692"
                           zFract="0.24900935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93149"
                           xFract="0.31718094"
                           y3="2.87261"
                           yFract="0.32023781"
                           z3="5.68545"
                           zFract="0.24903919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.14470326"
                           y3="1.26653"
                           yFract="0.14119243"
                           z3="7.5559"
                           zFract="0.34772338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51045"
                           xFract="0.14454619"
                           y3="3.50776"
                           yFract="0.39104416"
                           z3="7.73812"
                           zFract="0.3488614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8197"
                           xFract="0.39518184"
                           y3="1.27338"
                           yFract="0.14195607"
                           z3="7.74367"
                           zFract="0.34907688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11165"
                           xFract="0.39265033"
                           y3="3.5679"
                           yFract="0.39774856"
                           z3="7.89312"
                           zFract="0.34856335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65055"
                           xFract="0.06982885"
                           y3="5.09714"
                           yFract="0.56822783"
                           z3="5.69272"
                           zFract="0.24936292"/>
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                           id="a26"
                           x3="4.93082"
                           xFract="0.06878715"
                           y3="7.3445"
                           yFract="0.81876293"
                           z3="5.83368"
                           zFract="0.24856156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2331"
                           xFract="0.32049328"
                           y3="5.07871"
                           yFract="0.56617326"
                           z3="5.84305"
                           zFract="0.24902972"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52064"
                           xFract="0.31878493"
                           y3="7.35073"
                           yFract="0.81945745"
                           z3="5.99105"
                           zFract="0.24849813"/>
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                           id="a29"
                           x3="4.79632"
                           xFract="0.14347884"
                           y3="5.76533"
                           yFract="0.64271747"
                           z3="7.84366"
                           zFract="0.34635678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10782"
                           xFract="0.14612123"
                           y3="8.00071"
                           yFract="0.89191705"
                           z3="8.00386"
                           zFract="0.34639247"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41765"
                           xFract="0.39623209"
                           y3="5.77679"
                           yFract="0.64399503"
                           z3="8.00373"
                           zFract="0.346321"/>
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                           id="a32"
                           x3="8.69987"
                           xFract="0.39527837"
                           y3="8.02596"
                           yFract="0.89473191"
                           z3="8.15787"
                           zFract="0.34613241"/>
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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"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
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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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                           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"
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                           x3="6.23945"
                           xFract="0.56978542"
                           y3="0.60053"
                           yFract="0.06694693"
                           z3="5.71838"
                           zFract="0.25061232"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5157"
                           xFract="0.56851838"
                           y3="2.84495"
                           yFract="0.31715428"
                           z3="5.85298"
                           zFract="0.24952759"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82391"
                           xFract="0.817427"
                           y3="0.63986"
                           yFract="0.07133142"
                           z3="5.86977"
                           zFract="0.25022712"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13193"
                           xFract="0.82120346"
                           y3="2.84876"
                           yFract="0.31757902"
                           z3="6.03222"
                           zFract="0.25042315"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41963"
                           xFract="0.64652396"
                           y3="1.2730"
                           yFract="0.14191371"
                           z3="7.9268"
                           zFract="0.35020989"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67432"
                           xFract="0.64156021"
                           y3="3.54646"
                           yFract="0.39535843"
                           z3="7.96782"
                           zFract="0.34472662"/>
                     <atom elementType="Cu"
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                           x3="9.99772"
                           xFract="0.89412564"
                           y3="1.30196"
                           yFract="0.14514216"
                           z3="8.12602"
                           zFract="0.35211556"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24416"
                           xFract="0.88970105"
                           y3="3.55135"
                           yFract="0.39590357"
                           z3="8.29027"
                           zFract="0.35250653"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
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                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a65" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCl7Cu64">
                     <atomArray count="1 7 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="72">0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="72">0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="72">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="72">0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.09229193</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-102.03927153</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-102.07461846</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3667</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2367102E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04888"
                        xFract="0.0670385"
                        y3="0.61859"
                        yFract="0.06896025"
                        z3="5.37912"
                        zFract="0.24956364"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.32422"
                        xFract="0.06577513"
                        y3="2.86136"
                        yFract="0.31898366"
                        z3="5.53733"
                        zFract="0.24959749"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65855"
                        xFract="0.31965255"
                        y3="0.61226"
                        yFract="0.06825458"
                        z3="5.52576"
                        zFract="0.24895799"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93198"
                        xFract="0.31723164"
                        y3="2.87255"
                        yFract="0.32023112"
                        z3="5.68435"
                        zFract="0.24898601"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22489"
                        xFract="0.14472058"
                        y3="1.26681"
                        yFract="0.14122365"
                        z3="7.55569"
                        zFract="0.34771203"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51054"
                        xFract="0.14454489"
                        y3="3.50794"
                        yFract="0.39106423"
                        z3="7.73808"
                        zFract="0.34885895"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81984"
                        xFract="0.39519315"
                        y3="1.27342"
                        yFract="0.14196053"
                        z3="7.74277"
                        zFract="0.34903398"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11045"
                        xFract="0.39259986"
                        y3="3.56672"
                        yFract="0.39761701"
                        z3="7.89309"
                        zFract="0.34856737"/>
                  <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="3.65041"
                        xFract="0.06981643"
                        y3="5.09712"
                        yFract="0.5682256"
                        z3="5.69175"
                        zFract="0.24931763"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93122"
                        xFract="0.06876917"
                        y3="7.34552"
                        yFract="0.81887664"
                        z3="5.83342"
                        zFract="0.24854644"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23234"
                        xFract="0.32045757"
                        y3="5.07803"
                        yFract="0.56609745"
                        z3="5.84334"
                        zFract="0.24904673"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52018"
                        xFract="0.31879988"
                        y3="7.34966"
                        yFract="0.81933817"
                        z3="5.99071"
                        zFract="0.24848521"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79599"
                        xFract="0.14342139"
                        y3="5.76579"
                        yFract="0.64276876"
                        z3="7.84323"
                        zFract="0.34633669"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.10746"
                        xFract="0.14610531"
                        y3="8.00037"
                        yFract="0.89187915"
                        z3="8.00376"
                        zFract="0.34638936"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.41654"
                        xFract="0.39616311"
                        y3="5.7761"
                        yFract="0.64391811"
                        z3="8.00346"
                        zFract="0.34631262"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.69883"
                        xFract="0.39519228"
                        y3="8.0257"
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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 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
               </bondArray>
               <formula concise="HCl7Cu64">
                  <atomArray count="1 7 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4315.114999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
