<?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">
         <dummy/>
         <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">2025-08-19T15:52:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-1.30521292"
                        xFract="0.168434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.94935742"
                        xFract="0.168434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-2.59834492"
                        xFract="0.418434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-3.24248942"
                        xFract="0.418434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.886392"
                        xFract="0.2434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-2.5305365"
                        xFract="0.2434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-3.179524"
                        xFract="0.4934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-3.8236685"
                        xFract="0.4934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.52922829"
                        xFract="0.06836819"
                        y3="-0.30565765"
                        yFract="0.06814927"
                        z3="5.27827138"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.17680529"
                        xFract="0.06888624"
                        y3="-1.42824821"
                        yFract="0.31844147"
                        z3="5.11542307"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.82234759"
                        xFract="0.31835539"
                        y3="-0.30575081"
                        yFract="0.06817004"
                        z3="5.20113377"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.46987313"
                        xFract="0.31887415"
                        y3="-1.42824538"
                        yFract="0.31844084"
                        z3="5.03643982"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.10875687"
                        xFract="0.14407844"
                        y3="-0.63276678"
                        yFract="0.14108135"
                        z3="7.38848112"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.75793031"
                        xFract="0.14469196"
                        y3="-1.7572767"
                        yFract="0.39180149"
                        z3="7.18441735"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.40255877"
                        xFract="0.39420289"
                        y3="-0.63281235"
                        yFract="0.14109151"
                        z3="7.30931147"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.05096504"
                        xFract="0.39471824"
                        y3="-1.75687075"
                        yFract="0.39171098"
                        z3="7.10820186"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.59350192"
                        xFract="0.168434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-3.23764642"
                        xFract="0.168434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-3.88663392"
                        xFract="0.418434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-4.53077842"
                        xFract="0.418434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-3.174681"
                        xFract="0.2434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.8188255"
                        xFract="0.2434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-4.467813"
                        xFract="0.4934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-5.1119575"
                        xFract="0.4934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-1.81751729"
                        xFract="0.06836819"
                        y3="-2.54821765"
                        yFract="0.56814927"
                        z3="5.11999438"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.46509429"
                        xFract="0.06888624"
                        y3="-3.67080821"
                        yFract="0.81844147"
                        z3="4.95714607"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11063659"
                        xFract="0.31835539"
                        y3="-2.54831081"
                        yFract="0.56817004"
                        z3="5.04285677"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.75816213"
                        xFract="0.31887415"
                        y3="-3.67080538"
                        yFract="0.81844084"
                        z3="4.87816282"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.39704587"
                        xFract="0.14407844"
                        y3="-2.87532678"
                        yFract="0.64108135"
                        z3="7.23020412"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-3.04621931"
                        xFract="0.14469196"
                        y3="-3.9998367"
                        yFract="0.89180149"
                        z3="7.02614035"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.69084777"
                        xFract="0.39420289"
                        y3="-2.87537235"
                        yFract="0.64109151"
                        z3="7.15103447"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.33925404"
                        xFract="0.39471824"
                        y3="-3.99943075"
                        yFract="0.89171098"
                        z3="6.94992486"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-3.89147692"
                        xFract="0.668434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-4.53562142"
                        xFract="0.668434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-5.18460892"
                        xFract="0.918434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-5.82875342"
                        xFract="0.918434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-4.472656"
                        xFract="0.7434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-5.1168005"
                        xFract="0.7434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-5.765788"
                        xFract="0.9934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-6.4099325"
                        xFract="0.9934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.11549229"
                        xFract="0.56836819"
                        y3="-0.30565765"
                        yFract="0.06814927"
                        z3="5.11999438"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-3.76306929"
                        xFract="0.56888624"
                        y3="-1.42824821"
                        yFract="0.31844147"
                        z3="4.95714607"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.40861159"
                        xFract="0.81835539"
                        y3="-0.30575081"
                        yFract="0.06817004"
                        z3="5.04285677"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-5.05613713"
                        xFract="0.81887415"
                        y3="-1.42824538"
                        yFract="0.31844084"
                        z3="4.87816282"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-3.69502087"
                        xFract="0.64407844"
                        y3="-0.63276678"
                        yFract="0.14108135"
                        z3="7.23020412"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-4.34419431"
                        xFract="0.64469196"
                        y3="-1.7572767"
                        yFract="0.39180149"
                        z3="7.02614035"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-4.98882277"
                        xFract="0.89420289"
                        y3="-0.63281235"
                        yFract="0.14109151"
                        z3="7.15103447"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-5.63722904"
                        xFract="0.89471824"
                        y3="-1.75687075"
                        yFract="0.39171098"
                        z3="6.94992486"
                        zFract="0.34688657"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-5.17976592"
                        xFract="0.668434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-5.82391042"
                        xFract="0.668434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-6.47289792"
                        xFract="0.918434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-7.11704242"
                        xFract="0.918434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-5.760945"
                        xFract="0.7434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-6.4050895"
                        xFract="0.7434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-7.054077"
                        xFract="0.9934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-7.6982215"
                        xFract="0.9934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-4.40378129"
                        xFract="0.56836819"
                        y3="-2.54821765"
                        yFract="0.56814927"
                        z3="4.96171738"
                        zFract="0.25090591"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-5.05135829"
                        xFract="0.56888624"
                        y3="-3.67080821"
                        yFract="0.81844147"
                        z3="4.79886907"
                        zFract="0.24697112"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-5.69690059"
                        xFract="0.81835539"
                        y3="-2.54831081"
                        yFract="0.56817004"
                        z3="4.88457977"
                        zFract="0.25100037"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-6.34442613"
                        xFract="0.81887415"
                        y3="-3.67080538"
                        yFract="0.81844084"
                        z3="4.71988582"
                        zFract="0.24697825"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-4.98330987"
                        xFract="0.64407844"
                        y3="-2.87532678"
                        yFract="0.64108135"
                        z3="7.07192712"
                        zFract="0.35261998"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-5.63248331"
                        xFract="0.64469196"
                        y3="-3.9998367"
                        yFract="0.89180149"
                        z3="6.86786335"
                        zFract="0.34674971"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.27711177"
                        xFract="0.89420289"
                        y3="-2.87537235"
                        yFract="0.64109151"
                        z3="6.99275747"
                        zFract="0.35262052"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-6.92551804"
                        xFract="0.89471824"
                        y3="-3.99943075"
                        yFract="0.89171098"
                        z3="6.79164786"
                        zFract="0.34688657"/>
                  <atom elementType="H"
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                        y3="-1.00219827"
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                        y3="-1.00219827"
                        yFract="0.2234496"
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                        zFract="0.39222416"/>
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                        id="a68"
                        x3="-5.60400662"
                        xFract="0.72304728"
                        y3="-3.24475827"
                        yFract="0.7234496"
                        z3="7.86082392"
                        zFract="0.39222416"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
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                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H4Cu64">
                  <atomArray count="4 64" elementType="H Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4066.9439999999954</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">708.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="2">Cu H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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="1.05846"
                           xFract="0.06836826"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.40792"
                           zFract="0.25090604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35361"
                           xFract="0.06888598"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.48325"
                           zFract="0.24697095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6447"
                           xFract="0.31835595"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.5682"
                           zFract="0.25100025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93975"
                           xFract="0.31887455"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.64167"
                           zFract="0.24697807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21751"
                           xFract="0.14407828"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.65929"
                           zFract="0.35262016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51586"
                           xFract="0.14469209"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="7.6939"
                           zFract="0.34674949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80512"
                           xFract="0.39420339"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="7.81766"
                           zFract="0.35262051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10193"
                           xFract="0.39471832"
                           y3="3.51374"
                           yFract="0.39171081"
                           z3="7.85504"
                           zFract="0.34688639"/>
                     <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="3.63503"
                           xFract="0.06836749"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.72447"
                           zFract="0.25090588"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93019"
                           xFract="0.06888618"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22127"
                           xFract="0.31835517"
                           y3="5.09662"
                           yFract="0.56816986"
                           z3="5.88476"
                           zFract="0.25100056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51632"
                           xFract="0.31887378"
                           y3="7.34161"
                           yFract="0.81844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79409"
                           xFract="0.14407847"
                           y3="5.75065"
                           yFract="0.64108095"
                           z3="7.97584"
                           zFract="0.35261997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09244"
                           xFract="0.14469228"
                           y3="7.99967"
                           yFract="0.89180111"
                           z3="8.01046"
                           zFract="0.34674977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3817"
                           xFract="0.39420358"
                           y3="5.75074"
                           yFract="0.64109099"
                           z3="8.13421"
                           zFract="0.35262032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67851"
                           xFract="0.39471851"
                           y3="7.99886"
                           yFract="0.89171081"
                           z3="8.1716"
                           zFract="0.34688667"/>
                     <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="6.23098"
                           xFract="0.56836749"
                           y3="0.61132"
                           yFract="0.06814979"
                           z3="5.72447"
                           zFract="0.25090588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52614"
                           xFract="0.56888618"
                           y3="2.8565"
                           yFract="0.31844187"
                           z3="5.79981"
                           zFract="0.24697123"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81722"
                           xFract="0.81835517"
                           y3="0.6115"
                           yFract="0.06816986"
                           z3="5.88476"
                           zFract="0.25100056"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11227"
                           xFract="0.81887378"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.95823"
                           zFract="0.24697837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39004"
                           xFract="0.64407847"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.97584"
                           zFract="0.35261997"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68839"
                           xFract="0.64469228"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="8.01046"
                           zFract="0.34674977"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97765"
                           xFract="0.89420358"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="8.13421"
                           zFract="0.35262032"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27446"
                           xFract="0.89471851"
                           y3="3.51374"
                           yFract="0.39171081"
                           z3="8.1716"
                           zFract="0.34688667"/>
                     <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="8.80756"
                           xFract="0.56836768"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="6.04102"
                           zFract="0.25090568"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10272"
                           xFract="0.56888637"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="6.11636"
                           zFract="0.24697103"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3938"
                           xFract="0.81835537"
                           y3="5.09662"
                           yFract="0.56816986"
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                           yFract="0.81844076"
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05843"
                           xFract="0.06832871"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.40948"
                           zFract="0.25097858"/>
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                           xFract="0.06885123"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.48505"
                           zFract="0.24705889"/>
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                           x3="3.64475"
                           xFract="0.318358"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56626"
                           zFract="0.25090855"/>
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                           id="a12"
                           x3="4.94016"
                           xFract="0.3189414"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.64335"
                           zFract="0.24705692"/>
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                           x3="2.21892"
                           xFract="0.14397801"
                           y3="1.26979"
                           yFract="0.14155586"
                           z3="7.65341"
                           zFract="0.35233174"/>
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                           xFract="0.1445908"
                           y3="3.51244"
                           yFract="0.39156589"
                           z3="7.69273"
                           zFract="0.34670437"/>
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                           x3="4.80576"
                           xFract="0.39427247"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="7.81514"
                           zFract="0.35250006"/>
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                           x3="6.10317"
                           xFract="0.39488816"
                           y3="3.51284"
                           yFract="0.39161048"
                           z3="7.85135"
                           zFract="0.34671034"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.06832871"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.40948"
                           zFract="0.25097858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3529"
                           xFract="0.06885123"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.48505"
                           zFract="0.24705889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.318358"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56626"
                           zFract="0.25090855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94016"
                           xFract="0.3189414"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.64336"
                           zFract="0.24705739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21892"
                           xFract="0.14397801"
                           y3="1.26979"
                           yFract="0.14155586"
                           z3="7.65341"
                           zFract="0.35233174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5136"
                           xFract="0.1445908"
                           y3="3.51244"
                           yFract="0.39156589"
                           z3="7.69273"
                           zFract="0.34670437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80576"
                           xFract="0.39427247"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="7.81514"
                           zFract="0.35250006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10317"
                           xFract="0.39488816"
                           y3="3.51284"
                           yFract="0.39161048"
                           z3="7.85135"
                           zFract="0.34671034"/>
                     <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="3.63501"
                           xFract="0.0683289"
                           y3="5.0971"
                           yFract="0.56822337"
                           z3="5.72603"
                           zFract="0.25097839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92948"
                           xFract="0.06885142"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="5.8016"
                           zFract="0.24705869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22133"
                           xFract="0.3183582"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.88282"
                           zFract="0.25090883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51674"
                           xFract="0.31894159"
                           y3="7.34112"
                           yFract="0.81838613"
                           z3="5.95991"
                           zFract="0.24705719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7955"
                           xFract="0.1439782"
                           y3="5.75491"
                           yFract="0.64155586"
                           z3="7.96997"
                           zFract="0.35233201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09018"
                           xFract="0.14459099"
                           y3="7.99756"
                           yFract="0.89156589"
                           z3="8.00929"
                           zFract="0.34670465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38234"
                           xFract="0.39427267"
                           y3="5.75061"
                           yFract="0.64107649"
                           z3="8.13169"
                           zFract="0.35249987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67975"
                           xFract="0.39488835"
                           y3="7.99796"
                           yFract="0.89161048"
                           z3="8.1679"
                           zFract="0.34671014"/>
                     <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="6.23096"
                           xFract="0.5683289"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.72603"
                           zFract="0.25097839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52543"
                           xFract="0.56885142"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.8016"
                           zFract="0.24705869"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81728"
                           xFract="0.8183582"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.88282"
                           zFract="0.25090883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11269"
                           xFract="0.81894159"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.95991"
                           zFract="0.24705719"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39145"
                           xFract="0.6439782"
                           y3="1.26979"
                           yFract="0.14155586"
                           z3="7.96997"
                           zFract="0.35233201"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68613"
                           xFract="0.64459099"
                           y3="3.51244"
                           yFract="0.39156589"
                           z3="8.00929"
                           zFract="0.34670465"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97829"
                           xFract="0.89427267"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="8.13169"
                           zFract="0.35249987"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2757"
                           xFract="0.89488835"
                           y3="3.51284"
                           yFract="0.39161048"
                           z3="8.1679"
                           zFract="0.34671014"/>
                     <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="8.80754"
                           xFract="0.5683291"
                           y3="5.0971"
                           yFract="0.56822337"
                           z3="6.04258"
                           zFract="0.25097819"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10201"
                           xFract="0.56885161"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="6.11816"
                           zFract="0.24705897"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39386"
                           xFract="0.81835839"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="6.19937"
                           zFract="0.25090864"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68927"
                           xFract="0.81894178"
                           y3="7.34112"
                           yFract="0.81838613"
                           z3="6.27646"
                           zFract="0.247057"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96803"
                           xFract="0.6439784"
                           y3="5.75491"
                           yFract="0.64155586"
                           z3="8.28652"
                           zFract="0.35233182"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26271"
                           xFract="0.64459118"
                           y3="7.99756"
                           yFract="0.89156589"
                           z3="8.32584"
                           zFract="0.34670445"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55486"
                           xFract="0.89427189"
                           y3="5.75061"
                           yFract="0.64107649"
                           z3="8.44824"
                           zFract="0.3524997"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85228"
                           xFract="0.89488854"
                           y3="7.99796"
                           yFract="0.89161048"
                           z3="8.48445"
                           zFract="0.34670995"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4587"
                           xFract="0.22301373"
                           y3="2.00464"
                           yFract="0.22347674"
                           z3="8.60275"
                           zFract="0.39228805"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.03528"
                           xFract="0.22301392"
                           y3="6.48976"
                           yFract="0.72347674"
                           z3="8.91931"
                           zFract="0.39228833"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63123"
                           xFract="0.72301392"
                           y3="2.00464"
                           yFract="0.22347674"
                           z3="8.91931"
                           zFract="0.39228833"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.2078"
                           xFract="0.72301315"
                           y3="6.48976"
                           yFract="0.72347674"
                           z3="9.23586"
                           zFract="0.39228816"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="H4Cu64">
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                     <scalar units="unit:dalton">4066.9439999999954</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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                           x3="2.61043"
                           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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           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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                           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="1.05843"
                           xFract="0.06832871"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.40948"
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                           xFract="0.06885123"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.48505"
                           zFract="0.24705889"/>
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                           xFract="0.318358"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56626"
                           zFract="0.25090855"/>
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                           xFract="0.3189414"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.64336"
                           zFract="0.24705739"/>
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                           y3="1.26979"
                           yFract="0.14155586"
                           z3="7.65341"
                           zFract="0.35233174"/>
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                           xFract="0.1445908"
                           y3="3.51244"
                           yFract="0.39156589"
                           z3="7.69273"
                           zFract="0.34670437"/>
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                           x3="4.80576"
                           xFract="0.39427247"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="7.81513"
                           zFract="0.35249959"/>
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                           xFract="0.39488871"
                           y3="3.51283"
                           yFract="0.39160937"
                           z3="7.85134"
                           zFract="0.34670988"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           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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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56822337"
                           z3="5.72603"
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                           y3="7.34101"
                           yFract="0.81837387"
                           z3="5.80161"
                           zFract="0.24705917"/>
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                           xFract="0.3183582"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.88282"
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                           xFract="0.31894159"
                           y3="7.34112"
                           yFract="0.81838613"
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                           xFract="0.1439782"
                           y3="5.75491"
                           yFract="0.64155586"
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                           y3="7.99756"
                           yFract="0.89156589"
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                           zFract="0.34670465"/>
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                           xFract="0.39427267"
                           y3="5.75061"
                           yFract="0.64107649"
                           z3="8.13169"
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                           x3="8.67975"
                           xFract="0.39488891"
                           y3="7.99795"
                           yFract="0.89160937"
                           z3="8.1679"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.06832871"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.40948"
                           zFract="0.25097858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3529"
                           xFract="0.06885123"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.48505"
                           zFract="0.24705889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.318358"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56626"
                           zFract="0.25090855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.31894236"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.64336"
                           zFract="0.24705736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21893"
                           xFract="0.14397842"
                           y3="1.2698"
                           yFract="0.14155697"
                           z3="7.65341"
                           zFract="0.35233169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5136"
                           xFract="0.14459135"
                           y3="3.51243"
                           yFract="0.39156477"
                           z3="7.69273"
                           zFract="0.34670439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80576"
                           xFract="0.39427247"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="7.81513"
                           zFract="0.35249959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10317"
                           xFract="0.39488871"
                           y3="3.51283"
                           yFract="0.39160937"
                           z3="7.85134"
                           zFract="0.34670988"/>
                     <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="3.63501"
                           xFract="0.0683289"
                           y3="5.0971"
                           yFract="0.56822337"
                           z3="5.72603"
                           zFract="0.25097839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92948"
                           xFract="0.06885142"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="5.80161"
                           zFract="0.24705917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22133"
                           xFract="0.3183582"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.88281"
                           zFract="0.25090836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51674"
                           xFract="0.31894159"
                           y3="7.34112"
                           yFract="0.81838613"
                           z3="5.95991"
                           zFract="0.24705719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7955"
                           xFract="0.14397765"
                           y3="5.75492"
                           yFract="0.64155697"
                           z3="7.96996"
                           zFract="0.35233153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09018"
                           xFract="0.14459155"
                           y3="7.99755"
                           yFract="0.89156477"
                           z3="8.00929"
                           zFract="0.34670467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38234"
                           xFract="0.39427267"
                           y3="5.75061"
                           yFract="0.64107649"
                           z3="8.13169"
                           zFract="0.35249987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67975"
                           xFract="0.39488891"
                           y3="7.99795"
                           yFract="0.89160937"
                           z3="8.16789"
                           zFract="0.34670969"/>
                     <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="6.23096"
                           xFract="0.5683289"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.72603"
                           zFract="0.25097839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52543"
                           xFract="0.56885142"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.80161"
                           zFract="0.24705917"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81728"
                           xFract="0.8183582"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.88281"
                           zFract="0.25090836"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11269"
                           xFract="0.81894159"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.95991"
                           zFract="0.24705719"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39145"
                           xFract="0.64397765"
                           y3="1.2698"
                           yFract="0.14155697"
                           z3="7.96996"
                           zFract="0.35233153"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68613"
                           xFract="0.64459155"
                           y3="3.51243"
                           yFract="0.39156477"
                           z3="8.00929"
                           zFract="0.34670467"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97829"
                           xFract="0.89427267"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="8.13169"
                           zFract="0.35249987"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2757"
                           xFract="0.89488891"
                           y3="3.51283"
                           yFract="0.39160937"
                           z3="8.16789"
                           zFract="0.34670969"/>
                     <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="8.80754"
                           xFract="0.5683291"
                           y3="5.0971"
                           yFract="0.56822337"
                           z3="6.04259"
                           zFract="0.25097866"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1020"
                           xFract="0.56885065"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="6.11816"
                           zFract="0.247059"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39386"
                           xFract="0.81835839"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="6.19937"
                           zFract="0.25090864"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68927"
                           xFract="0.81894178"
                           y3="7.34112"
                           yFract="0.81838613"
                           z3="6.27647"
                           zFract="0.24705747"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96803"
                           xFract="0.64397784"
                           y3="5.75492"
                           yFract="0.64155697"
                           z3="8.28651"
                           zFract="0.35233133"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2627"
                           xFract="0.64459077"
                           y3="7.99755"
                           yFract="0.89156477"
                           z3="8.32584"
                           zFract="0.3467045"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55487"
                           xFract="0.89427286"
                           y3="5.75061"
                           yFract="0.64107649"
                           z3="8.44824"
                           zFract="0.35249968"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85228"
                           xFract="0.8948891"
                           y3="7.99795"
                           yFract="0.89160937"
                           z3="8.48445"
                           zFract="0.34670996"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4587"
                           xFract="0.22301373"
                           y3="2.00464"
                           yFract="0.22347674"
                           z3="8.60275"
                           zFract="0.39228805"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.03528"
                           xFract="0.22301392"
                           y3="6.48976"
                           yFract="0.72347674"
                           z3="8.91931"
                           zFract="0.39228833"/>
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                           id="a67"
                           x3="8.63123"
                           xFract="0.72301392"
                           y3="2.00464"
                           yFract="0.22347674"
                           z3="8.91931"
                           zFract="0.39228833"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.2078"
                           xFract="0.72301315"
                           y3="6.48976"
                           yFract="0.72347674"
                           z3="9.23586"
                           zFract="0.39228816"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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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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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.06832871"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.40948"
                           zFract="0.25097858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3529"
                           xFract="0.06885123"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.48506"
                           zFract="0.24705936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.318358"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56626"
                           zFract="0.25090855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.31894236"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.64336"
                           zFract="0.24705736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21893"
                           xFract="0.14397842"
                           y3="1.2698"
                           yFract="0.14155697"
                           z3="7.6534"
                           zFract="0.35233122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51359"
                           xFract="0.14459039"
                           y3="3.51243"
                           yFract="0.39156477"
                           z3="7.69273"
                           zFract="0.34670442"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80576"
                           xFract="0.39427247"
                           y3="1.26549"
                           yFract="0.14107649"
                           z3="7.81513"
                           zFract="0.35249959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10318"
                           xFract="0.39488968"
                           y3="3.51283"
                           yFract="0.39160937"
                           z3="7.85133"
                           zFract="0.34670938"/>
                     <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="3.63501"
                           xFract="0.0683289"
                           y3="5.0971"
                           yFract="0.56822337"
                           z3="5.72604"
                           zFract="0.25097886"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92948"
                           xFract="0.06885142"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="5.80161"
                           zFract="0.24705917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22133"
                           xFract="0.3183582"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.88281"
                           zFract="0.25090836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51674"
                           xFract="0.31894159"
                           y3="7.34112"
                           yFract="0.81838613"
                           z3="5.95991"
                           zFract="0.24705719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79551"
                           xFract="0.14397862"
                           y3="5.75492"
                           yFract="0.64155697"
                           z3="7.96995"
                           zFract="0.35233103"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09017"
                           xFract="0.14459058"
                           y3="7.99755"
                           yFract="0.89156477"
                           z3="8.00928"
                           zFract="0.34670422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38234"
                           xFract="0.39427267"
                           y3="5.75061"
                           yFract="0.64107649"
                           z3="8.13168"
                           zFract="0.3524994"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67975"
                           xFract="0.39488891"
                           y3="7.99795"
                           yFract="0.89160937"
                           z3="8.16789"
                           zFract="0.34670969"/>
                     <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="6.23096"
                           xFract="0.5683289"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.72604"
                           zFract="0.25097886"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52543"
                           xFract="0.56885142"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.80161"
                           zFract="0.24705917"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05843"
                           xFract="0.06832815"
                           y3="0.61199"
                           yFract="0.06822448"
                           z3="5.4095"
                           zFract="0.25097951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35289"
                           xFract="0.06885082"
                           y3="2.85588"
                           yFract="0.31837275"
                           z3="5.48507"
                           zFract="0.24705988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64475"
                           xFract="0.318358"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56624"
                           zFract="0.25090761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.31894292"
                           y3="2.85599"
                           yFract="0.31838502"
                           z3="5.64338"
                           zFract="0.24705832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21894"
                           xFract="0.14397661"
                           y3="1.26985"
                           yFract="0.14156254"
                           z3="7.65333"
                           zFract="0.35232781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51357"
                           xFract="0.14458956"
                           y3="3.51241"
                           yFract="0.39156254"
                           z3="7.69272"
                           zFract="0.34670404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80577"
                           xFract="0.394274"
                           y3="1.26548"
                           yFract="0.14107538"
                           z3="7.8151"
                           zFract="0.35249817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10319"
                           xFract="0.3948912"
                           y3="3.51282"
                           yFract="0.39160825"
                           z3="7.8513"
                           zFract="0.34670795"/>
                     <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="3.63501"
                           xFract="0.06832835"
                           y3="5.09711"
                           yFract="0.56822448"
                           z3="5.72605"
                           zFract="0.25097931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92947"
                           xFract="0.06885101"
                           y3="7.3410"
                           yFract="0.81837275"
                           z3="5.80163"
                           zFract="0.24706015"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22133"
                           xFract="0.3183582"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.88279"
                           zFract="0.25090742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51675"
                           xFract="0.31894311"
                           y3="7.34111"
                           yFract="0.81838502"
                           z3="5.95993"
                           zFract="0.24705812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79552"
                           xFract="0.14397681"
                           y3="5.75497"
                           yFract="0.64156254"
                           z3="7.96989"
                           zFract="0.35232808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09015"
                           xFract="0.14458976"
                           y3="7.99753"
                           yFract="0.89156254"
                           z3="8.00927"
                           zFract="0.34670384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38235"
                           xFract="0.39427419"
                           y3="5.7506"
                           yFract="0.64107538"
                           z3="8.13166"
                           zFract="0.35249844"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67977"
                           xFract="0.39489139"
                           y3="7.99794"
                           yFract="0.89160825"
                           z3="8.16785"
                           zFract="0.34670776"/>
                     <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="6.23096"
                           xFract="0.56832835"
                           y3="0.61199"
                           yFract="0.06822448"
                           z3="5.72605"
                           zFract="0.25097931"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52542"
                           xFract="0.56885101"
                           y3="2.85588"
                           yFract="0.31837275"
                           z3="5.80163"
                           zFract="0.24706015"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81728"
                           xFract="0.8183582"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.88279"
                           zFract="0.25090742"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1127"
                           xFract="0.81894311"
                           y3="2.85599"
                           yFract="0.31838502"
                           z3="5.95993"
                           zFract="0.24705812"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39147"
                           xFract="0.64397681"
                           y3="1.26985"
                           yFract="0.14156254"
                           z3="7.96989"
                           zFract="0.35232808"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6861"
                           xFract="0.64458976"
                           y3="3.51241"
                           yFract="0.39156254"
                           z3="8.00927"
                           zFract="0.34670384"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9783"
                           xFract="0.89427419"
                           y3="1.26548"
                           yFract="0.14107538"
                           z3="8.13166"
                           zFract="0.35249844"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27572"
                           xFract="0.89489139"
                           y3="3.51282"
                           yFract="0.39160825"
                           z3="8.16785"
                           zFract="0.34670776"/>
                     <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"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.06832649"
                           y3="0.61202"
                           yFract="0.06822783"
                           z3="5.40956"
                           zFract="0.25098228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35286"
                           xFract="0.06884903"
                           y3="2.85586"
                           yFract="0.31837052"
                           z3="5.48515"
                           zFract="0.24706377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64476"
                           xFract="0.31835897"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56616"
                           zFract="0.25090381"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94019"
                           xFract="0.31894596"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.64345"
                           zFract="0.24706159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2190"
                           xFract="0.14397297"
                           y3="1.27002"
                           yFract="0.1415815"
                           z3="7.65309"
                           zFract="0.35231603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51348"
                           xFract="0.14458586"
                           y3="3.51232"
                           yFract="0.39155251"
                           z3="7.69267"
                           zFract="0.34670209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80579"
                           xFract="0.39427593"
                           y3="1.26548"
                           yFract="0.14107538"
                           z3="7.8150"
                           zFract="0.35249339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10324"
                           xFract="0.3948977"
                           y3="3.51279"
                           yFract="0.39160491"
                           z3="7.85114"
                           zFract="0.34670032"/>
                     <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="3.63501"
                           xFract="0.06832668"
                           y3="5.09714"
                           yFract="0.56822783"
                           z3="5.72612"
                           zFract="0.25098256"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92944"
                           xFract="0.06884922"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="5.8017"
                           zFract="0.24706357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22133"
                           xFract="0.3183582"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="5.88271"
                           zFract="0.25090364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51677"
                           xFract="0.31894616"
                           y3="7.34109"
                           yFract="0.81838279"
                           z3="5.9600"
                           zFract="0.2470614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79558"
                           xFract="0.14397317"
                           y3="5.75514"
                           yFract="0.6415815"
                           z3="7.96965"
                           zFract="0.35231631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09006"
                           xFract="0.14458605"
                           y3="7.99744"
                           yFract="0.89155251"
                           z3="8.00922"
                           zFract="0.34670189"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38237"
                           xFract="0.39427612"
                           y3="5.7506"
                           yFract="0.64107538"
                           z3="8.13155"
                           zFract="0.3524932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67982"
                           xFract="0.39489789"
                           y3="7.99791"
                           yFract="0.89160491"
                           z3="8.1677"
                           zFract="0.34670059"/>
                     <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="6.23096"
                           xFract="0.56832668"
                           y3="0.61202"
                           yFract="0.06822783"
                           z3="5.72612"
                           zFract="0.25098256"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52539"
                           xFract="0.56884922"
                           y3="2.85586"
                           yFract="0.31837052"
                           z3="5.8017"
                           zFract="0.24706357"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81728"
                           xFract="0.8183582"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.88271"
                           zFract="0.25090364"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11272"
                           xFract="0.81894616"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.9600"
                           zFract="0.2470614"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39153"
                           xFract="0.64397317"
                           y3="1.27002"
                           yFract="0.1415815"
                           z3="7.96965"
                           zFract="0.35231631"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68601"
                           xFract="0.64458605"
                           y3="3.51232"
                           yFract="0.39155251"
                           z3="8.00922"
                           zFract="0.34670189"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97832"
                           xFract="0.89427612"
                           y3="1.26548"
                           yFract="0.14107538"
                           z3="8.13155"
                           zFract="0.3524932"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27577"
                           xFract="0.89489789"
                           y3="3.51279"
                           yFract="0.39160491"
                           z3="8.1677"
                           zFract="0.34670059"/>
                     <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="8.80754"
                           xFract="0.56832688"
                           y3="5.09714"
                           yFract="0.56822783"
                           z3="6.04267"
                           zFract="0.25098237"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10197"
                           xFract="0.56884941"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="6.11826"
                           zFract="0.24706385"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39386"
                           xFract="0.81835839"
                           y3="5.09667"
                           yFract="0.56817543"
                           z3="6.19927"
                           zFract="0.25090392"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68929"
                           xFract="0.81894538"
                           y3="7.34109"
                           yFract="0.81838279"
                           z3="6.27656"
                           zFract="0.24706171"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96811"
                           xFract="0.64397336"
                           y3="5.75514"
                           yFract="0.6415815"
                           z3="8.2862"
                           zFract="0.35231612"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26258"
                           xFract="0.64458528"
                           y3="7.99744"
                           yFract="0.89155251"
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           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="1.05843"
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                           y3="0.61205"
                           yFract="0.06823117"
                           z3="5.40965"
                           zFract="0.25098648"/>
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                           xFract="0.06884738"
                           y3="2.85582"
                           yFract="0.31836606"
                           z3="5.48525"
                           zFract="0.24706867"/>
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                           x3="3.64476"
                           xFract="0.31835897"
                           y3="0.61155"
                           yFract="0.06817543"
                           z3="5.56605"
                           zFract="0.25089862"/>
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                           x3="4.94021"
                           xFract="0.31894901"
                           y3="2.85595"
                           yFract="0.31838056"
                           z3="5.64354"
                           zFract="0.24706581"/>
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                           xFract="0.14396738"
                           y3="1.27026"
                           yFract="0.14160825"
                           z3="7.65277"
                           zFract="0.35230031"/>
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                           xFract="0.14457996"
                           y3="3.5122"
                           yFract="0.39153913"
                           z3="7.6926"
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                           x3="4.80583"
                           xFract="0.39428035"
                           y3="1.26547"
                           yFract="0.14107426"
                           z3="7.81486"
                           zFract="0.35248669"/>
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                           xFract="0.39490724"
                           y3="3.51274"
                           yFract="0.39159933"
                           z3="7.85094"
                           zFract="0.34669077"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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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"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           xFract="0.06832502"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.06832038"
                           y3="0.61213"
                           yFract="0.06824009"
                           z3="5.40982"
                           zFract="0.25099436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35274"
                           xFract="0.06884298"
                           y3="2.85576"
                           yFract="0.31835938"
                           z3="5.48545"
                           zFract="0.24707843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64477"
                           xFract="0.31835938"
                           y3="0.61156"
                           yFract="0.06817655"
                           z3="5.56584"
                           zFract="0.25088868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94026"
                           xFract="0.31895717"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.64373"
                           zFract="0.24707473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21923"
                           xFract="0.14395578"
                           y3="1.27073"
                           yFract="0.14166065"
                           z3="7.65212"
                           zFract="0.35226845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5131"
                           xFract="0.14456856"
                           y3="3.51197"
                           yFract="0.39151349"
                           z3="7.69248"
                           zFract="0.34669481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8059"
                           xFract="0.39428767"
                           y3="1.26546"
                           yFract="0.14107315"
                           z3="7.81458"
                           zFract="0.35247331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10344"
                           xFract="0.39492536"
                           y3="3.51264"
                           yFract="0.39158818"
                           z3="7.85053"
                           zFract="0.34667123"/>
                     <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="3.63501"
                           xFract="0.06832057"
                           y3="5.09725"
                           yFract="0.56824009"
                           z3="5.72637"
                           zFract="0.25099417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92932"
                           xFract="0.06884317"
                           y3="7.34088"
                           yFract="0.81835938"
                           z3="5.8020"
                           zFract="0.24707823"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22134"
                           xFract="0.31835861"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="5.88239"
                           zFract="0.25088851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51683"
                           xFract="0.3189564"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="5.96028"
                           zFract="0.24707456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79581"
                           xFract="0.14395597"
                           y3="5.75585"
                           yFract="0.64166065"
                           z3="7.96867"
                           zFract="0.35226826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08968"
                           xFract="0.14456876"
                           y3="7.99709"
                           yFract="0.89151349"
                           z3="8.00903"
                           zFract="0.34669462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38248"
                           xFract="0.39428787"
                           y3="5.75058"
                           yFract="0.64107315"
                           z3="8.13113"
                           zFract="0.35247311"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68002"
                           xFract="0.39492556"
                           y3="7.99776"
                           yFract="0.89158818"
                           z3="8.16709"
                           zFract="0.34667151"/>
                     <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="6.23096"
                           xFract="0.56832057"
                           y3="0.61213"
                           yFract="0.06824009"
                           z3="5.72637"
                           zFract="0.25099417"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52527"
                           xFract="0.56884317"
                           y3="2.85576"
                           yFract="0.31835938"
                           z3="5.8020"
                           zFract="0.24707823"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81729"
                           xFract="0.81835861"
                           y3="0.61156"
                           yFract="0.06817655"
                           z3="5.88239"
                           zFract="0.25088851"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11278"
                           xFract="0.8189564"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.96028"
                           zFract="0.24707456"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39176"
                           xFract="0.64395597"
                           y3="1.27073"
                           yFract="0.14166065"
                           z3="7.96867"
                           zFract="0.35226826"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68563"
                           xFract="0.64456876"
                           y3="3.51197"
                           yFract="0.39151349"
                           z3="8.00903"
                           zFract="0.34669462"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97843"
                           xFract="0.89428787"
                           y3="1.26546"
                           yFract="0.14107315"
                           z3="8.13113"
                           zFract="0.35247311"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27597"
                           xFract="0.89492556"
                           y3="3.51264"
                           yFract="0.39158818"
                           z3="8.16709"
                           zFract="0.34667151"/>
                     <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="8.80753"
                           xFract="0.5683198"
                           y3="5.09725"
                           yFract="0.56824009"
                           z3="6.04293"
                           zFract="0.25099447"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10185"
                           xFract="0.56884337"
                           y3="7.34088"
                           yFract="0.81835938"
                           z3="6.11855"
                           zFract="0.24707804"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39387"
                           xFract="0.8183588"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="6.19894"
                           zFract="0.25088832"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68936"
                           xFract="0.81895659"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="6.27683"
                           zFract="0.24707437"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96834"
                           xFract="0.64395616"
                           y3="5.75585"
                           yFract="0.64166065"
                           z3="8.28523"
                           zFract="0.35226853"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26221"
                           xFract="0.64456895"
                           y3="7.99709"
                           yFract="0.89151349"
                           z3="8.32558"
                           zFract="0.34669442"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55501"
                           xFract="0.89428806"
                           y3="5.75058"
                           yFract="0.64107315"
                           z3="8.44769"
                           zFract="0.35247339"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85255"
                           xFract="0.89492575"
                           y3="7.99776"
                           yFract="0.89158818"
                           z3="8.48364"
                           zFract="0.34667131"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45865"
                           xFract="0.22300556"
                           y3="2.0047"
                           yFract="0.22348343"
                           z3="8.60305"
                           zFract="0.39230224"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.03523"
                           xFract="0.22300575"
                           y3="6.48982"
                           yFract="0.72348343"
                           z3="8.9196"
                           zFract="0.39230204"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63118"
                           xFract="0.72300575"
                           y3="2.0047"
                           yFract="0.22348343"
                           z3="8.9196"
                           zFract="0.39230204"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20776"
                           xFract="0.72300595"
                           y3="6.48982"
                           yFract="0.72348343"
                           z3="9.23616"
                           zFract="0.39230232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05842"
                           xFract="0.06831164"
                           y3="0.61227"
                           yFract="0.0682557"
                           z3="5.41016"
                           zFract="0.25101019"/>
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                           id="a10"
                           x3="2.35259"
                           xFract="0.06883625"
                           y3="2.85562"
                           yFract="0.31834377"
                           z3="5.48584"
                           zFract="0.24709748"/>
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                           id="a11"
                           x3="3.64478"
                           xFract="0.31835979"
                           y3="0.61157"
                           yFract="0.06817766"
                           z3="5.56541"
                           zFract="0.25086836"/>
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                           x3="4.94035"
                           xFract="0.31897198"
                           y3="2.85578"
                           yFract="0.3183616"
                           z3="5.6441"
                           zFract="0.2470921"/>
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                           x3="2.21955"
                           xFract="0.14393451"
                           y3="1.27167"
                           yFract="0.14176544"
                           z3="7.65083"
                           zFract="0.35220513"/>
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                           xFract="0.1445473"
                           y3="3.5115"
                           yFract="0.3914611"
                           z3="7.69222"
                           zFract="0.34668475"/>
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                           x3="4.80604"
                           xFract="0.39430287"
                           y3="1.26543"
                           yFract="0.1410698"
                           z3="7.81402"
                           zFract="0.35244655"/>
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                           x3="6.10372"
                           xFract="0.39496354"
                           y3="3.51244"
                           yFract="0.39156589"
                           z3="7.84972"
                           zFract="0.34663256"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06831183"
                           y3="5.09739"
                           yFract="0.5682557"
                           z3="5.72672"
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                           x3="4.92916"
                           xFract="0.06883548"
                           y3="7.34074"
                           yFract="0.81834377"
                           z3="5.8024"
                           zFract="0.24709779"/>
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                           x3="6.22136"
                           xFract="0.31835998"
                           y3="5.09669"
                           yFract="0.56817766"
                           z3="5.88196"
                           zFract="0.25086816"/>
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                           x3="7.51693"
                           xFract="0.31897217"
                           y3="7.3409"
                           yFract="0.8183616"
                           z3="5.96065"
                           zFract="0.2470919"/>
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                           id="a29"
                           x3="4.79612"
                           xFract="0.14393374"
                           y3="5.75679"
                           yFract="0.64176544"
                           z3="7.96738"
                           zFract="0.35220497"/>
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                           x3="6.08918"
                           xFract="0.14454652"
                           y3="7.99662"
                           yFract="0.8914611"
                           z3="8.00877"
                           zFract="0.34668459"/>
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                           x3="7.38262"
                           xFract="0.39430307"
                           y3="5.75055"
                           yFract="0.6410698"
                           z3="8.13058"
                           zFract="0.35244683"/>
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                           id="a32"
                           x3="8.6803"
                           xFract="0.39496373"
                           y3="7.99756"
                           yFract="0.89156589"
                           z3="8.16627"
                           zFract="0.34663237"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           zFract="0.05000394"/>
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                           zFract="0.15000404"/>
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                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05841"
                           xFract="0.06829401"
                           y3="0.61257"
                           yFract="0.06828914"
                           z3="5.41085"
                           zFract="0.25104225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35227"
                           xFract="0.06881976"
                           y3="2.85536"
                           yFract="0.31831478"
                           z3="5.48663"
                           zFract="0.24713609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6448"
                           xFract="0.31836061"
                           y3="0.61159"
                           yFract="0.06817989"
                           z3="5.56455"
                           zFract="0.25082772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94053"
                           xFract="0.31900104"
                           y3="2.85557"
                           yFract="0.31833819"
                           z3="5.64484"
                           zFract="0.24712682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22017"
                           xFract="0.14389005"
                           y3="1.27355"
                           yFract="0.14197502"
                           z3="7.64824"
                           zFract="0.35207809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51161"
                           xFract="0.14450228"
                           y3="3.51057"
                           yFract="0.39135742"
                           z3="7.6917"
                           zFract="0.34666467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80632"
                           xFract="0.39433383"
                           y3="1.26536"
                           yFract="0.141062"
                           z3="7.81291"
                           zFract="0.35239352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10427"
                           xFract="0.39503891"
                           y3="3.51204"
                           yFract="0.3915213"
                           z3="7.84809"
                           zFract="0.34655479"/>
                     <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="3.63499"
                           xFract="0.06829421"
                           y3="5.09769"
                           yFract="0.56828914"
                           z3="5.72741"
                           zFract="0.25104252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92885"
                           xFract="0.06881995"
                           y3="7.34048"
                           yFract="0.81831478"
                           z3="5.80319"
                           zFract="0.24713636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22138"
                           xFract="0.31836081"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="5.88111"
                           zFract="0.25082799"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51711"
                           xFract="0.31900123"
                           y3="7.34069"
                           yFract="0.81833819"
                           z3="5.96139"
                           zFract="0.24712662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79675"
                           xFract="0.14389024"
                           y3="5.75867"
                           yFract="0.64197502"
                           z3="7.96479"
                           zFract="0.35207789"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08819"
                           xFract="0.14450247"
                           y3="7.99569"
                           yFract="0.89135742"
                           z3="8.00825"
                           zFract="0.34666448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3829"
                           xFract="0.39433402"
                           y3="5.75048"
                           yFract="0.641062"
                           z3="8.12946"
                           zFract="0.35239333"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68084"
                           xFract="0.39503814"
                           y3="7.99716"
                           yFract="0.8915213"
                           z3="8.16464"
                           zFract="0.34655463"/>
                     <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="6.23094"
                           xFract="0.56829421"
                           y3="0.61257"
                           yFract="0.06828914"
                           z3="5.72741"
                           zFract="0.25104252"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5248"
                           xFract="0.56881995"
                           y3="2.85536"
                           yFract="0.31831478"
                           z3="5.80319"
                           zFract="0.24713636"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81733"
                           xFract="0.81836081"
                           y3="0.61159"
                           yFract="0.06817989"
                           z3="5.88111"
                           zFract="0.25082799"/>
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                           id="a44"
                           x3="10.11306"
                           xFract="0.81900123"
                           y3="2.85557"
                           yFract="0.31833819"
                           z3="5.96139"
                           zFract="0.24712662"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.64389024"
                           y3="1.27355"
                           yFract="0.14197502"
                           z3="7.96479"
                           zFract="0.35207789"/>
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                           id="a46"
                           x3="8.68414"
                           xFract="0.64450247"
                           y3="3.51057"
                           yFract="0.39135742"
                           z3="8.00825"
                           zFract="0.34666448"/>
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                           id="a47"
                           x3="9.97885"
                           xFract="0.89433402"
                           y3="1.26536"
                           yFract="0.141062"
                           z3="8.12946"
                           zFract="0.35239333"/>
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                           xFract="0.89503814"
                           y3="3.51204"
                           yFract="0.3915213"
                           z3="8.16464"
                           zFract="0.34655463"/>
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           xFract="0.74343343"
                           y3="8.91134"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.99343304"
                           y3="8.91134"
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                           z3="4.43935"
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                           xFract="0.5682944"
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                           yFract="0.56828914"
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                           zFract="0.25104233"/>
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                           yFract="0.81831478"
                           z3="6.11974"
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                           xFract="0.818361"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
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               <molecule id="calculation.position.15">
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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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                           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="1.05839"
                           xFract="0.06825987"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.41223"
                           zFract="0.2511064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35165"
                           xFract="0.06878981"
                           y3="2.85482"
                           yFract="0.31825458"
                           z3="5.48822"
                           zFract="0.24721375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64486"
                           xFract="0.31836419"
                           y3="0.61163"
                           yFract="0.06818435"
                           z3="5.56284"
                           zFract="0.25074685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9409"
                           xFract="0.31906068"
                           y3="2.85514"
                           yFract="0.31829026"
                           z3="5.64632"
                           zFract="0.24719625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22141"
                           xFract="0.14380167"
                           y3="1.2773"
                           yFract="0.14239307"
                           z3="7.64305"
                           zFract="0.35182354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50962"
                           xFract="0.1444132"
                           y3="3.50871"
                           yFract="0.39115007"
                           z3="7.69067"
                           zFract="0.34662496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80689"
                           xFract="0.39439559"
                           y3="1.26524"
                           yFract="0.14104862"
                           z3="7.81068"
                           zFract="0.35228693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10536"
                           xFract="0.3951887"
                           y3="3.51124"
                           yFract="0.39143211"
                           z3="7.84482"
                           zFract="0.3463988"/>
                     <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="3.63497"
                           xFract="0.06826007"
                           y3="5.09827"
                           yFract="0.5683538"
                           z3="5.72878"
                           zFract="0.25110621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92822"
                           xFract="0.06878904"
                           y3="7.33994"
                           yFract="0.81825458"
                           z3="5.80477"
                           zFract="0.24721358"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22143"
                           xFract="0.31836342"
                           y3="5.09675"
                           yFract="0.56818435"
                           z3="5.8794"
                           zFract="0.25074716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51748"
                           xFract="0.31906088"
                           y3="7.34026"
                           yFract="0.81829026"
                           z3="5.96287"
                           zFract="0.24719606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79799"
                           xFract="0.14380186"
                           y3="5.76242"
                           yFract="0.64239307"
                           z3="7.95961"
                           zFract="0.35182382"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08619"
                           xFract="0.14441243"
                           y3="7.99383"
                           yFract="0.89115007"
                           z3="8.00722"
                           zFract="0.34662479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38347"
                           xFract="0.39439578"
                           y3="5.75036"
                           yFract="0.64104862"
                           z3="8.12724"
                           zFract="0.35228721"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68194"
                           xFract="0.3951889"
                           y3="7.99636"
                           yFract="0.89143211"
                           z3="8.16138"
                           zFract="0.34639908"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23092"
                           xFract="0.56826007"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.72878"
                           zFract="0.25110621"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52417"
                           xFract="0.56878904"
                           y3="2.85482"
                           yFract="0.31825458"
                           z3="5.80477"
                           zFract="0.24721358"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81738"
                           xFract="0.81836342"
                           y3="0.61163"
                           yFract="0.06818435"
                           z3="5.8794"
                           zFract="0.25074716"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11343"
                           xFract="0.81906088"
                           y3="2.85514"
                           yFract="0.31829026"
                           z3="5.96287"
                           zFract="0.24719606"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05826"
                           xFract="0.06805184"
                           y3="0.61667"
                           yFract="0.06874621"
                           z3="5.42048"
                           zFract="0.25148988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34788"
                           xFract="0.06860309"
                           y3="2.85162"
                           yFract="0.31789785"
                           z3="5.49773"
                           zFract="0.24767836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64516"
                           xFract="0.31838042"
                           y3="0.61186"
                           yFract="0.06820999"
                           z3="5.55258"
                           zFract="0.25026185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94312"
                           xFract="0.31941966"
                           y3="2.85254"
                           yFract="0.31800041"
                           z3="5.65522"
                           zFract="0.24761382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22888"
                           xFract="0.14327208"
                           y3="1.29984"
                           yFract="0.14490582"
                           z3="7.61197"
                           zFract="0.35029893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49766"
                           xFract="0.14387904"
                           y3="3.49751"
                           yFract="0.3899015"
                           z3="7.68447"
                           zFract="0.34638585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81028"
                           xFract="0.39476382"
                           y3="1.26451"
                           yFract="0.14096724"
                           z3="7.79732"
                           zFract="0.35164845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11193"
                           xFract="0.39609034"
                           y3="3.50644"
                           yFract="0.39089701"
                           z3="7.82525"
                           zFract="0.34546514"/>
                     <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="3.63484"
                           xFract="0.06805203"
                           y3="5.10179"
                           yFract="0.56874621"
                           z3="5.73703"
                           zFract="0.25148969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92446"
                           xFract="0.06860328"
                           y3="7.33674"
                           yFract="0.81789785"
                           z3="5.81428"
                           zFract="0.24767817"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22174"
                           xFract="0.31838061"
                           y3="5.09698"
                           yFract="0.56820999"
                           z3="5.86914"
                           zFract="0.25026212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51969"
                           xFract="0.31941889"
                           y3="7.33766"
                           yFract="0.81800041"
                           z3="5.97177"
                           zFract="0.24761365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80545"
                           xFract="0.14327131"
                           y3="5.78496"
                           yFract="0.64490582"
                           z3="7.92853"
                           zFract="0.35029924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07424"
                           xFract="0.14387924"
                           y3="7.98263"
                           yFract="0.8899015"
                           z3="8.00102"
                           zFract="0.34638565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38686"
                           xFract="0.39476401"
                           y3="5.74963"
                           yFract="0.64096724"
                           z3="8.11388"
                           zFract="0.35164873"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68851"
                           xFract="0.39609053"
                           y3="7.99156"
                           yFract="0.89089701"
                           z3="8.14181"
                           zFract="0.34546542"/>
                     <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="6.23079"
                           xFract="0.56805203"
                           y3="0.61667"
                           yFract="0.06874621"
                           z3="5.73703"
                           zFract="0.25148969"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52041"
                           xFract="0.56860328"
                           y3="2.85162"
                           yFract="0.31789785"
                           z3="5.81428"
                           zFract="0.24767817"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81769"
                           xFract="0.81838061"
                           y3="0.61186"
                           yFract="0.06820999"
                           z3="5.86914"
                           zFract="0.25026212"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11564"
                           xFract="0.81941889"
                           y3="2.85254"
                           yFract="0.31800041"
                           z3="5.97177"
                           zFract="0.24761365"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4014"
                           xFract="0.64327131"
                           y3="1.29984"
                           yFract="0.14490582"
                           z3="7.92853"
                           zFract="0.35029924"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67019"
                           xFract="0.64387924"
                           y3="3.49751"
                           yFract="0.3899015"
                           z3="8.00102"
                           zFract="0.34638565"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98281"
                           xFract="0.89476401"
                           y3="1.26451"
                           yFract="0.14096724"
                           z3="8.11388"
                           zFract="0.35164873"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28446"
                           xFract="0.89609053"
                           y3="3.50644"
                           yFract="0.39089701"
                           z3="8.14181"
                           zFract="0.34546542"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31814645"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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="1.05819"
                           xFract="0.06810782"
                           y3="0.61554"
                           yFract="0.06862024"
                           z3="5.41829"
                           zFract="0.25138871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3489"
                           xFract="0.06863227"
                           y3="2.85287"
                           yFract="0.3180372"
                           z3="5.49336"
                           zFract="0.24746729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64547"
                           xFract="0.31841261"
                           y3="0.61182"
                           yFract="0.06820553"
                           z3="5.55297"
                           zFract="0.25027941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94244"
                           xFract="0.31931117"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="5.65219"
                           zFract="0.24747163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22372"
                           xFract="0.14347909"
                           y3="1.28713"
                           yFract="0.14348891"
                           z3="7.62405"
                           zFract="0.35090461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50462"
                           xFract="0.144162"
                           y3="3.50453"
                           yFract="0.39068408"
                           z3="7.69111"
                           zFract="0.34666711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8102"
                           xFract="0.3947311"
                           y3="1.26496"
                           yFract="0.14101741"
                           z3="7.8010"
                           zFract="0.35182144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10738"
                           xFract="0.39552224"
                           y3="3.50875"
                           yFract="0.39115453"
                           z3="7.83376"
                           zFract="0.34587566"/>
                     <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="3.63477"
                           xFract="0.06810801"
                           y3="5.10066"
                           yFract="0.56862024"
                           z3="5.73484"
                           zFract="0.25138852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92548"
                           xFract="0.06863247"
                           y3="7.33799"
                           yFract="0.8180372"
                           z3="5.80991"
                           zFract="0.24746709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22205"
                           xFract="0.3184128"
                           y3="5.09694"
                           yFract="0.56820553"
                           z3="5.86952"
                           zFract="0.25027921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51901"
                           xFract="0.3193104"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="5.96875"
                           zFract="0.24747194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80029"
                           xFract="0.14347832"
                           y3="5.77225"
                           yFract="0.64348891"
                           z3="7.9406"
                           zFract="0.35090445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0812"
                           xFract="0.14416219"
                           y3="7.98965"
                           yFract="0.89068408"
                           z3="8.00767"
                           zFract="0.34666739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38678"
                           xFract="0.39473129"
                           y3="5.75008"
                           yFract="0.64101741"
                           z3="8.11756"
                           zFract="0.35182172"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68396"
                           xFract="0.39552243"
                           y3="7.99387"
                           yFract="0.89115453"
                           z3="8.15032"
                           zFract="0.34587593"/>
                     <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="6.23072"
                           xFract="0.56810801"
                           y3="0.61554"
                           yFract="0.06862024"
                           z3="5.73484"
                           zFract="0.25138852"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52143"
                           xFract="0.56863247"
                           y3="2.85287"
                           yFract="0.3180372"
                           z3="5.80991"
                           zFract="0.24746709"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8180"
                           xFract="0.8184128"
                           y3="0.61182"
                           yFract="0.06820553"
                           z3="5.86952"
                           zFract="0.25027921"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11496"
                           xFract="0.8193104"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="5.96875"
                           zFract="0.24747194"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39624"
                           xFract="0.64347832"
                           y3="1.28713"
                           yFract="0.14348891"
                           z3="7.9406"
                           zFract="0.35090445"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67715"
                           xFract="0.64416219"
                           y3="3.50453"
                           yFract="0.39068408"
                           z3="8.00767"
                           zFract="0.34666739"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98273"
                           xFract="0.89473129"
                           y3="1.26496"
                           yFract="0.14101741"
                           z3="8.11756"
                           zFract="0.35182172"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27991"
                           xFract="0.89552243"
                           y3="3.50875"
                           yFract="0.39115453"
                           z3="8.15032"
                           zFract="0.34587593"/>
                     <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="8.8073"
                           xFract="0.56810821"
                           y3="5.10066"
                           yFract="0.56862024"
                           z3="6.05139"
                           zFract="0.25138833"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09801"
                           xFract="0.56863266"
                           y3="7.33799"
                           yFract="0.8180372"
                           z3="6.12646"
                           zFract="0.2474669"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39457"
                           xFract="0.81841203"
                           y3="5.09694"
                           yFract="0.56820553"
                           z3="6.18608"
                           zFract="0.25027952"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69154"
                           xFract="0.81931059"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.2853"
                           zFract="0.24747174"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           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"
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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"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
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                           xFract="0.06796087"
                           y3="0.61749"
                           yFract="0.06883762"
                           z3="5.42421"
                           zFract="0.25166574"/>
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                           x3="2.34625"
                           xFract="0.0684372"
                           y3="2.85177"
                           yFract="0.31791457"
                           z3="5.49465"
                           zFract="0.24753759"/>
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                           y3="0.61203"
                           yFract="0.06822894"
                           z3="5.53858"
                           zFract="0.24959659"/>
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                           x3="4.94375"
                           xFract="0.31952832"
                           y3="2.85168"
                           yFract="0.31790454"
                           z3="5.6566"
                           zFract="0.2476785"/>
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                           x3="2.21955"
                           xFract="0.1432959"
                           y3="1.28317"
                           yFract="0.14304745"
                           z3="7.61315"
                           zFract="0.35040933"/>
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                           x3="3.50737"
                           xFract="0.14419959"
                           y3="3.50864"
                           yFract="0.39114227"
                           z3="7.70166"
                           zFract="0.34714974"/>
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                           x3="4.8151"
                           xFract="0.39519198"
                           y3="1.26519"
                           yFract="0.14104305"
                           z3="7.79179"
                           zFract="0.35137267"/>
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                           x3="6.10371"
                           xFract="0.3951858"
                           y3="3.50842"
                           yFract="0.39111774"
                           z3="7.82963"
                           zFract="0.34569207"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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="1.05699"
                           xFract="0.06766808"
                           y3="0.62137"
                           yFract="0.06927016"
                           z3="5.43606"
                           zFract="0.25222029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34095"
                           xFract="0.06804649"
                           y3="2.84958"
                           yFract="0.31767043"
                           z3="5.49723"
                           zFract="0.24767819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64961"
                           xFract="0.31877726"
                           y3="0.61246"
                           yFract="0.06827688"
                           z3="5.50979"
                           zFract="0.24823047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94638"
                           xFract="0.31996358"
                           y3="2.84842"
                           yFract="0.31754111"
                           z3="5.66542"
                           zFract="0.24809222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21121"
                           xFract="0.14292953"
                           y3="1.27525"
                           yFract="0.14216454"
                           z3="7.59137"
                           zFract="0.3494197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51289"
                           xFract="0.14427727"
                           y3="3.51685"
                           yFract="0.39205751"
                           z3="7.72275"
                           zFract="0.34811449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82489"
                           xFract="0.39611278"
                           y3="1.26565"
                           yFract="0.14109433"
                           z3="7.77337"
                           zFract="0.35047516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09635"
                           xFract="0.39451156"
                           y3="3.50775"
                           yFract="0.39104305"
                           z3="7.82137"
                           zFract="0.34532497"/>
                     <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="3.63357"
                           xFract="0.06766827"
                           y3="5.10649"
                           yFract="0.56927016"
                           z3="5.75261"
                           zFract="0.25222009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91753"
                           xFract="0.06804668"
                           y3="7.3347"
                           yFract="0.81767043"
                           z3="5.81378"
                           zFract="0.247678"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22618"
                           xFract="0.31877648"
                           y3="5.09758"
                           yFract="0.56827688"
                           z3="5.82635"
                           zFract="0.24823078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52295"
                           xFract="0.3199628"
                           y3="7.33354"
                           yFract="0.81754111"
                           z3="5.98197"
                           zFract="0.24809205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78778"
                           xFract="0.14292875"
                           y3="5.76037"
                           yFract="0.64216454"
                           z3="7.90793"
                           zFract="0.34942001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08946"
                           xFract="0.1442765"
                           y3="8.00197"
                           yFract="0.89205751"
                           z3="8.0393"
                           zFract="0.34811432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40147"
                           xFract="0.39611297"
                           y3="5.75077"
                           yFract="0.64109433"
                           z3="8.08992"
                           zFract="0.35047496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67293"
                           xFract="0.39451175"
                           y3="7.99287"
                           yFract="0.89104305"
                           z3="8.13792"
                           zFract="0.34532478"/>
                     <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="6.22952"
                           xFract="0.56766827"
                           y3="0.62137"
                           yFract="0.06927016"
                           z3="5.75261"
                           zFract="0.25222009"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51348"
                           xFract="0.56804668"
                           y3="2.84958"
                           yFract="0.31767043"
                           z3="5.81378"
                           zFract="0.247678"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82213"
                           xFract="0.81877648"
                           y3="0.61246"
                           yFract="0.06827688"
                           z3="5.82635"
                           zFract="0.24823078"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1189"
                           xFract="0.8199628"
                           y3="2.84842"
                           yFract="0.31754111"
                           z3="5.98197"
                           zFract="0.24809205"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38373"
                           xFract="0.64292875"
                           y3="1.27525"
                           yFract="0.14216454"
                           z3="7.90793"
                           zFract="0.34942001"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68541"
                           xFract="0.6442765"
                           y3="3.51685"
                           yFract="0.39205751"
                           z3="8.0393"
                           zFract="0.34811432"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99742"
                           xFract="0.89611297"
                           y3="1.26565"
                           yFract="0.14109433"
                           z3="8.08992"
                           zFract="0.35047496"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26888"
                           xFract="0.89451175"
                           y3="3.50775"
                           yFract="0.39104305"
                           z3="8.13792"
                           zFract="0.34532478"/>
                     <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="8.8061"
                           xFract="0.56766846"
                           y3="5.10649"
                           yFract="0.56927016"
                           z3="6.06917"
                           zFract="0.25222037"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09005"
                           xFract="0.56804591"
                           y3="7.3347"
                           yFract="0.81767043"
                           z3="6.13033"
                           zFract="0.24767783"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39871"
                           xFract="0.81877668"
                           y3="5.09758"
                           yFract="0.56827688"
                           z3="6.1429"
                           zFract="0.24823058"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69548"
                           xFract="0.819963"
                           y3="7.33354"
                           yFract="0.81754111"
                           z3="6.29853"
                           zFract="0.24809233"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96031"
                           xFract="0.64292895"
                           y3="5.76037"
                           yFract="0.64216454"
                           z3="8.22448"
                           zFract="0.34941982"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26199"
                           xFract="0.64427669"
                           y3="8.00197"
                           yFract="0.89205751"
                           z3="8.35586"
                           zFract="0.3481146"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5740"
                           xFract="0.89611317"
                           y3="5.75077"
                           yFract="0.64109433"
                           z3="8.40647"
                           zFract="0.35047477"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84545"
                           xFract="0.89451098"
                           y3="7.99287"
                           yFract="0.89104305"
                           z3="8.45448"
                           zFract="0.34532508"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.45979"
                           xFract="0.22272593"
                           y3="2.01172"
                           yFract="0.22426602"
                           z3="8.62117"
                           zFract="0.39314157"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.03637"
                           xFract="0.22272612"
                           y3="6.49684"
                           yFract="0.72426602"
                           z3="8.93773"
                           zFract="0.39314185"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63232"
                           xFract="0.72272612"
                           y3="2.01172"
                           yFract="0.22426602"
                           z3="8.93773"
                           zFract="0.39314185"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.20889"
                           xFract="0.72272535"
                           y3="6.49684"
                           yFract="0.72426602"
                           z3="9.25428"
                           zFract="0.39314169"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05737"
                           xFract="0.06780532"
                           y3="0.61956"
                           yFract="0.06906839"
                           z3="5.43052"
                           zFract="0.25196101"/>
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                           x3="2.34343"
                           xFract="0.06822957"
                           y3="2.8506"
                           yFract="0.31778414"
                           z3="5.49602"
                           zFract="0.24761228"/>
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                           x3="3.64832"
                           xFract="0.31866367"
                           y3="0.61226"
                           yFract="0.06825458"
                           z3="5.52324"
                           zFract="0.24886869"/>
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                           x3="4.94515"
                           xFract="0.31976027"
                           y3="2.84994"
                           yFract="0.31771056"
                           z3="5.6613"
                           zFract="0.24789897"/>
                     <atom elementType="Cu"
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                           x3="2.2151"
                           xFract="0.14310009"
                           y3="1.27895"
                           yFract="0.14257701"
                           z3="7.60155"
                           zFract="0.34988228"/>
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                           x3="3.51031"
                           xFract="0.14424112"
                           y3="3.51301"
                           yFract="0.39162943"
                           z3="7.7129"
                           zFract="0.34766392"/>
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                           id="a15"
                           x3="4.82032"
                           xFract="0.39568324"
                           y3="1.26543"
                           yFract="0.1410698"
                           z3="7.78197"
                           zFract="0.3508942"/>
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                           x3="6.09979"
                           xFract="0.39482687"
                           y3="3.50806"
                           yFract="0.39107761"
                           z3="7.82523"
                           zFract="0.34549653"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="0.06780551"
                           y3="5.10468"
                           yFract="0.56906839"
                           z3="5.74708"
                           zFract="0.25196128"/>
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                           id="a26"
                           x3="4.9200"
                           xFract="0.0682288"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="5.81257"
                           zFract="0.24761211"/>
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                           id="a27"
                           x3="6.2249"
                           xFract="0.31866386"
                           y3="5.09738"
                           yFract="0.56825458"
                           z3="5.8398"
                           zFract="0.24886897"/>
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                           x3="7.52173"
                           xFract="0.31976046"
                           y3="7.33506"
                           yFract="0.81771056"
                           z3="5.97785"
                           zFract="0.24789878"/>
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                           x3="4.79168"
                           xFract="0.14310028"
                           y3="5.76407"
                           yFract="0.64257701"
                           z3="7.9181"
                           zFract="0.34988209"/>
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                           xFract="0.14424131"
                           y3="7.99813"
                           yFract="0.89162943"
                           z3="8.02945"
                           zFract="0.34766373"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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="1.05716"
                           xFract="0.06792329"
                           y3="0.61707"
                           yFract="0.0687908"
                           z3="5.42985"
                           zFract="0.25193418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34489"
                           xFract="0.0683024"
                           y3="2.85183"
                           yFract="0.31792126"
                           z3="5.49613"
                           zFract="0.2476112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64894"
                           xFract="0.31874248"
                           y3="0.61192"
                           yFract="0.06821668"
                           z3="5.51665"
                           zFract="0.24855675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9431"
                           xFract="0.31953212"
                           y3="2.85048"
                           yFract="0.31777076"
                           z3="5.66124"
                           zFract="0.24790116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21816"
                           xFract="0.14350583"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.60065"
                           zFract="0.34983433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.14436584"
                           y3="3.51294"
                           yFract="0.39162163"
                           z3="7.72184"
                           zFract="0.34808195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81667"
                           xFract="0.3952499"
                           y3="1.26688"
                           yFract="0.14123145"
                           z3="7.77848"
                           zFract="0.35073776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09853"
                           xFract="0.39455403"
                           y3="3.51078"
                           yFract="0.39138083"
                           z3="7.82489"
                           zFract="0.34547959"/>
                     <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="3.63374"
                           xFract="0.06792349"
                           y3="5.10219"
                           yFract="0.5687908"
                           z3="5.74641"
                           zFract="0.25193446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92147"
                           xFract="0.06830259"
                           y3="7.33695"
                           yFract="0.81792126"
                           z3="5.81269"
                           zFract="0.24761148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22552"
                           xFract="0.31874267"
                           y3="5.09704"
                           yFract="0.56821668"
                           z3="5.83321"
                           zFract="0.24855703"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51967"
                           xFract="0.31953135"
                           y3="7.3356"
                           yFract="0.81777076"
                           z3="5.97779"
                           zFract="0.24790099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79474"
                           xFract="0.14350603"
                           y3="5.76209"
                           yFract="0.64235628"
                           z3="7.9172"
                           zFract="0.34983413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08814"
                           xFract="0.14436603"
                           y3="7.99806"
                           yFract="0.89162163"
                           z3="8.03839"
                           zFract="0.34808175"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39325"
                           xFract="0.39525009"
                           y3="5.7520"
                           yFract="0.64123145"
                           z3="8.09504"
                           zFract="0.35073803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67511"
                           xFract="0.39455422"
                           y3="7.9959"
                           yFract="0.89138083"
                           z3="8.14144"
                           zFract="0.34547939"/>
                     <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="6.22969"
                           xFract="0.56792349"
                           y3="0.61707"
                           yFract="0.0687908"
                           z3="5.74641"
                           zFract="0.25193446"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51742"
                           xFract="0.56830259"
                           y3="2.85183"
                           yFract="0.31792126"
                           z3="5.81269"
                           zFract="0.24761148"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82147"
                           xFract="0.81874267"
                           y3="0.61192"
                           yFract="0.06821668"
                           z3="5.83321"
                           zFract="0.24855703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11562"
                           xFract="0.81953135"
                           y3="2.85048"
                           yFract="0.31777076"
                           z3="5.97779"
                           zFract="0.24790099"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64350603"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.9172"
                           zFract="0.34983413"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68409"
                           xFract="0.64436603"
                           y3="3.51294"
                           yFract="0.39162163"
                           z3="8.03839"
                           zFract="0.34808175"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9892"
                           xFract="0.89525009"
                           y3="1.26688"
                           yFract="0.14123145"
                           z3="8.09504"
                           zFract="0.35073803"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27106"
                           xFract="0.89455422"
                           y3="3.51078"
                           yFract="0.39138083"
                           z3="8.14144"
                           zFract="0.34547939"/>
                     <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="8.80627"
                           xFract="0.56792368"
                           y3="5.10219"
                           yFract="0.5687908"
                           z3="6.06296"
                           zFract="0.25193426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0940"
                           xFract="0.56830279"
                           y3="7.33695"
                           yFract="0.81792126"
                           z3="6.12924"
                           zFract="0.24761128"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39804"
                           xFract="0.8187419"
                           y3="5.09704"
                           yFract="0.56821668"
                           z3="6.14976"
                           zFract="0.24855687"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6922"
                           xFract="0.81953154"
                           y3="7.3356"
                           yFract="0.81777076"
                           z3="6.29435"
                           zFract="0.24790127"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96726"
                           xFract="0.64350525"
                           y3="5.76209"
                           yFract="0.64235628"
                           z3="8.23376"
                           zFract="0.34983444"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26066"
                           xFract="0.64436526"
                           y3="7.99806"
                           yFract="0.89162163"
                           z3="8.35494"
                           zFract="0.34808159"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56577"
                           xFract="0.89524932"
                           y3="5.7520"
                           yFract="0.64123145"
                           z3="8.41159"
                           zFract="0.35073787"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84764"
                           xFract="0.89455441"
                           y3="7.9959"
                           yFract="0.89138083"
                           z3="8.4580"
                           zFract="0.34547967"/>
                     <atom elementType="H"
                           id="a65"
                           x3="3.4596"
                           xFract="0.22283251"
                           y3="2.00947"
                           yFract="0.22401519"
                           z3="8.6155"
                           zFract="0.39287854"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.03617"
                           xFract="0.22283174"
                           y3="6.49459"
                           yFract="0.72401519"
                           z3="8.93205"
                           zFract="0.39287838"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.63212"
                           xFract="0.72283174"
                           y3="2.00947"
                           yFract="0.22401519"
                           z3="8.93205"
                           zFract="0.39287838"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.2087"
                           xFract="0.72283193"
                           y3="6.49459"
                           yFract="0.72401519"
                           z3="9.24861"
                           zFract="0.39287865"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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               <molecule id="calculation.position.24">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.05657"
                           xFract="0.06826886"
                           y3="0.60982"
                           yFract="0.06798257"
                           z3="5.4279"
                           zFract="0.25185605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.0685165"
                           y3="2.85539"
                           yFract="0.31831813"
                           z3="5.49646"
                           zFract="0.24760852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65075"
                           xFract="0.31897353"
                           y3="0.61091"
                           yFract="0.06810409"
                           z3="5.49747"
                           zFract="0.24764889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93711"
                           xFract="0.31886703"
                           y3="2.85203"
                           yFract="0.31794356"
                           z3="5.66107"
                           zFract="0.24790784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22706"
                           xFract="0.14468656"
                           y3="1.2712"
                           yFract="0.14171304"
                           z3="7.59803"
                           zFract="0.34969475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51519"
                           xFract="0.14472894"
                           y3="3.51272"
                           yFract="0.3915971"
                           z3="7.74788"
                           zFract="0.34929962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80604"
                           xFract="0.39398746"
                           y3="1.27111"
                           yFract="0.14170301"
                           z3="7.76832"
                           zFract="0.35028233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09488"
                           xFract="0.3937614"
                           y3="3.5187"
                           yFract="0.39226375"
                           z3="7.82389"
                           zFract="0.34542974"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63315"
                           xFract="0.06826905"
                           y3="5.09494"
                           yFract="0.56798257"
                           z3="5.74446"
                           zFract="0.25185633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92573"
                           xFract="0.06851669"
                           y3="7.34051"
                           yFract="0.81831813"
                           z3="5.81302"
                           zFract="0.2476088"/>
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                           id="a27"
                           x3="6.22732"
                           xFract="0.31897276"
                           y3="5.09603"
                           yFract="0.56810409"
                           z3="5.81402"
                           zFract="0.24764872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51369"
                           xFract="0.31886722"
                           y3="7.33715"
                           yFract="0.81794356"
                           z3="5.97762"
                           zFract="0.24790764"/>
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                           id="a29"
                           x3="4.80363"
                           xFract="0.14468579"
                           y3="5.75632"
                           yFract="0.64171304"
                           z3="7.91458"
                           zFract="0.34969458"/>
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                           id="a30"
                           x3="6.09177"
                           xFract="0.14472914"
                           y3="7.99784"
                           yFract="0.8915971"
                           z3="8.06443"
                           zFract="0.34929942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38262"
                           xFract="0.39398765"
                           y3="5.75623"
                           yFract="0.64170301"
                           z3="8.08487"
                           zFract="0.35028213"/>
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                           id="a32"
                           x3="8.67146"
                           xFract="0.39376159"
                           y3="8.00382"
                           yFract="0.89226375"
                           z3="8.14044"
                           zFract="0.34542955"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
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                           z3="5.74446"
                           zFract="0.25185633"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05675"
                           xFract="0.06830514"
                           y3="0.60948"
                           yFract="0.06794467"
                           z3="5.42814"
                           zFract="0.25186741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34892"
                           xFract="0.06852759"
                           y3="2.85479"
                           yFract="0.31825124"
                           z3="5.49855"
                           zFract="0.24770873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6498"
                           xFract="0.3189078"
                           y3="0.61044"
                           yFract="0.06805169"
                           z3="5.50121"
                           zFract="0.24782875"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93711"
                           xFract="0.31886147"
                           y3="2.85213"
                           yFract="0.3179547"
                           z3="5.66053"
                           zFract="0.24788221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22556"
                           xFract="0.14443772"
                           y3="1.27307"
                           yFract="0.14192151"
                           z3="7.59853"
                           zFract="0.34971953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51276"
                           xFract="0.14432135"
                           y3="3.51583"
                           yFract="0.39194381"
                           z3="7.74679"
                           zFract="0.34925004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80784"
                           xFract="0.39420366"
                           y3="1.27035"
                           yFract="0.14161828"
                           z3="7.76728"
                           zFract="0.35022937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09799"
                           xFract="0.39408812"
                           y3="3.51823"
                           yFract="0.39221136"
                           z3="7.82336"
                           zFract="0.34539656"/>
                     <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="3.63333"
                           xFract="0.06830533"
                           y3="5.0946"
                           yFract="0.56794467"
                           z3="5.74469"
                           zFract="0.25186722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92549"
                           xFract="0.06852681"
                           y3="7.33991"
                           yFract="0.81825124"
                           z3="5.8151"
                           zFract="0.24770856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22638"
                           xFract="0.31890799"
                           y3="5.09556"
                           yFract="0.56805169"
                           z3="5.81776"
                           zFract="0.24782856"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51369"
                           xFract="0.31886167"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="5.97708"
                           zFract="0.24788201"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80214"
                           xFract="0.14443792"
                           y3="5.75819"
                           yFract="0.64192151"
                           z3="7.91509"
                           zFract="0.34971981"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08933"
                           xFract="0.14432057"
                           y3="8.00095"
                           yFract="0.89194381"
                           z3="8.06334"
                           zFract="0.34924988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38442"
                           xFract="0.39420385"
                           y3="5.75547"
                           yFract="0.64161828"
                           z3="8.08383"
                           zFract="0.35022917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67457"
                           xFract="0.39408832"
                           y3="8.00335"
                           yFract="0.89221136"
                           z3="8.13992"
                           zFract="0.34539684"/>
                     <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="6.22928"
                           xFract="0.56830533"
                           y3="0.60948"
                           yFract="0.06794467"
                           z3="5.74469"
                           zFract="0.25186722"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52144"
                           xFract="0.56852681"
                           y3="2.85479"
                           yFract="0.31825124"
                           z3="5.8151"
                           zFract="0.24770856"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82233"
                           xFract="0.81890799"
                           y3="0.61044"
                           yFract="0.06805169"
                           z3="5.81776"
                           zFract="0.24782856"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10964"
                           xFract="0.81886167"
                           y3="2.85213"
                           yFract="0.3179547"
                           z3="5.97708"
                           zFract="0.24788201"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39809"
                           xFract="0.64443792"
                           y3="1.27307"
                           yFract="0.14192151"
                           z3="7.91509"
                           zFract="0.34971981"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68528"
                           xFract="0.64432057"
                           y3="3.51583"
                           yFract="0.39194381"
                           z3="8.06334"
                           zFract="0.34924988"/>
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                           z3="8.23164"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="1.05689"
                           xFract="0.06847527"
                           y3="0.60666"
                           yFract="0.0676303"
                           z3="5.42796"
                           zFract="0.25186323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3498"
                           xFract="0.0686121"
                           y3="2.8548"
                           yFract="0.31825235"
                           z3="5.50239"
                           zFract="0.24788723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64865"
                           xFract="0.3188616"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.50204"
                           zFract="0.24787316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93528"
                           xFract="0.31864848"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.65951"
                           zFract="0.24783831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2256"
                           xFract="0.14435385"
                           y3="1.27465"
                           yFract="0.14209765"
                           z3="7.59864"
                           zFract="0.34972196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50949"
                           xFract="0.14369817"
                           y3="3.52136"
                           yFract="0.39256029"
                           z3="7.75282"
                           zFract="0.34953455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80783"
                           xFract="0.39420602"
                           y3="1.27029"
                           yFract="0.1416116"
                           z3="7.76228"
                           zFract="0.34999375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10245"
                           xFract="0.3944304"
                           y3="3.51983"
                           yFract="0.39238972"
                           z3="7.82211"
                           zFract="0.34532209"/>
                     <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="3.63347"
                           xFract="0.06847547"
                           y3="5.09178"
                           yFract="0.5676303"
                           z3="5.74451"
                           zFract="0.25186304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92638"
                           xFract="0.06861229"
                           y3="7.33992"
                           yFract="0.81825235"
                           z3="5.81895"
                           zFract="0.24788751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22523"
                           xFract="0.3188618"
                           y3="5.09439"
                           yFract="0.56792126"
                           z3="5.81859"
                           zFract="0.24787297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51186"
                           xFract="0.31864868"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.97606"
                           zFract="0.24783812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80218"
                           xFract="0.14435404"
                           y3="5.75977"
                           yFract="0.64209765"
                           z3="7.91519"
                           zFract="0.34972177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08607"
                           xFract="0.14369836"
                           y3="8.00648"
                           yFract="0.89256029"
                           z3="8.06937"
                           zFract="0.34953436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3844"
                           xFract="0.39420525"
                           y3="5.75541"
                           yFract="0.6416116"
                           z3="8.07884"
                           zFract="0.34999405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67903"
                           xFract="0.39443059"
                           y3="8.00495"
                           yFract="0.89238972"
                           z3="8.13866"
                           zFract="0.34532189"/>
                     <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="6.22942"
                           xFract="0.56847547"
                           y3="0.60666"
                           yFract="0.0676303"
                           z3="5.74451"
                           zFract="0.25186304"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52233"
                           xFract="0.56861229"
                           y3="2.8548"
                           yFract="0.31825235"
                           z3="5.81895"
                           zFract="0.24788751"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82118"
                           xFract="0.8188618"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.81859"
                           zFract="0.24787297"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10781"
                           xFract="0.81864868"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.97606"
                           zFract="0.24783812"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39813"
                           xFract="0.64435404"
                           y3="1.27465"
                           yFract="0.14209765"
                           z3="7.91519"
                           zFract="0.34972177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68202"
                           xFract="0.64369836"
                           y3="3.52136"
                           yFract="0.39256029"
                           z3="8.06937"
                           zFract="0.34953436"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98035"
                           xFract="0.89420525"
                           y3="1.27029"
                           yFract="0.1416116"
                           z3="8.07884"
                           zFract="0.34999405"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27498"
                           xFract="0.89443059"
                           y3="3.51983"
                           yFract="0.39238972"
                           z3="8.13866"
                           zFract="0.34532189"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.31809851"
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                           y3="0.60899"
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                           y3="2.85223"
                           yFract="0.31796585"
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                           yFract="0.39262941"
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                           z3="7.76044"
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                           yFract="0.39239084"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.05695"
                           xFract="0.06841721"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.42732"
                           zFract="0.25183096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34872"
                           xFract="0.06865263"
                           y3="2.85219"
                           yFract="0.31796139"
                           z3="5.50316"
                           zFract="0.24793101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64715"
                           xFract="0.31874604"
                           y3="0.60874"
                           yFract="0.06786218"
                           z3="5.50365"
                           zFract="0.24795429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93594"
                           xFract="0.31877059"
                           y3="2.85173"
                           yFract="0.31791011"
                           z3="5.66107"
                           zFract="0.24791171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22377"
                           xFract="0.14404257"
                           y3="1.27707"
                           yFract="0.14236743"
                           z3="7.59911"
                           zFract="0.34974536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51025"
                           xFract="0.14370611"
                           y3="3.52254"
                           yFract="0.39269183"
                           z3="7.75734"
                           zFract="0.3497435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80874"
                           xFract="0.39400134"
                           y3="1.27556"
                           yFract="0.14219909"
                           z3="7.75879"
                           zFract="0.34981777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10213"
                           xFract="0.39439835"
                           y3="3.51985"
                           yFract="0.39239195"
                           z3="7.82186"
                           zFract="0.34531119"/>
                     <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="3.63353"
                           xFract="0.0684174"
                           y3="5.09293"
                           yFract="0.5677585"
                           z3="5.74388"
                           zFract="0.25183124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9253"
                           xFract="0.06865283"
                           y3="7.33731"
                           yFract="0.81796139"
                           z3="5.81972"
                           zFract="0.24793129"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22373"
                           xFract="0.31874623"
                           y3="5.09386"
                           yFract="0.56786218"
                           z3="5.8202"
                           zFract="0.24795409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51252"
                           xFract="0.31877078"
                           y3="7.33685"
                           yFract="0.81791011"
                           z3="5.97763"
                           zFract="0.24791199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80035"
                           xFract="0.14404276"
                           y3="5.76219"
                           yFract="0.64236743"
                           z3="7.91566"
                           zFract="0.34974517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08683"
                           xFract="0.1437063"
                           y3="8.00766"
                           yFract="0.89269183"
                           z3="8.0739"
                           zFract="0.34974378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38532"
                           xFract="0.39400153"
                           y3="5.76068"
                           yFract="0.64219909"
                           z3="8.07534"
                           zFract="0.34981757"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6787"
                           xFract="0.39439758"
                           y3="8.00497"
                           yFract="0.89239195"
                           z3="8.13842"
                           zFract="0.34531149"/>
                     <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="6.22948"
                           xFract="0.5684174"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.74388"
                           zFract="0.25183124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52125"
                           xFract="0.56865283"
                           y3="2.85219"
                           yFract="0.31796139"
                           z3="5.81972"
                           zFract="0.24793129"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81968"
                           xFract="0.81874623"
                           y3="0.60874"
                           yFract="0.06786218"
                           z3="5.8202"
                           zFract="0.24795409"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10847"
                           xFract="0.81877078"
                           y3="2.85173"
                           yFract="0.31791011"
                           z3="5.97763"
                           zFract="0.24791199"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3963"
                           xFract="0.64404276"
                           y3="1.27707"
                           yFract="0.14236743"
                           z3="7.91566"
                           zFract="0.34974517"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68278"
                           xFract="0.6437063"
                           y3="3.52254"
                           yFract="0.39269183"
                           z3="8.0739"
                           zFract="0.34974378"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98127"
                           xFract="0.89400153"
                           y3="1.27556"
                           yFract="0.14219909"
                           z3="8.07534"
                           zFract="0.34981757"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27465"
                           xFract="0.89439758"
                           y3="3.51985"
                           yFract="0.39239195"
                           z3="8.13842"
                           zFract="0.34531149"/>
                     <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="8.80606"
                           xFract="0.5684176"
                           y3="5.09293"
                           yFract="0.5677585"
                           z3="6.06043"
                           zFract="0.25183105"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09783"
                           xFract="0.56865302"
                           y3="7.33731"
                           yFract="0.81796139"
                           z3="6.13627"
                           zFract="0.24793109"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39626"
                           xFract="0.81874643"
                           y3="5.09386"
                           yFract="0.56786218"
                           z3="6.13675"
                           zFract="0.2479539"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68505"
                           xFract="0.81877098"
                           y3="7.33685"
                           yFract="0.81791011"
                           z3="6.29418"
                           zFract="0.2479118"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97288"
                           xFract="0.64404295"
                           y3="5.76219"
                           yFract="0.64236743"
                           z3="8.23221"
                           zFract="0.34974497"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25936"
                           xFract="0.64370649"
                           y3="8.00766"
                           yFract="0.89269183"
                           z3="8.39045"
                           zFract="0.34974359"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55785"
                           xFract="0.89400172"
                           y3="5.76068"
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="H4Cu64">
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                     <scalar units="unit:dalton">4066.9439999999954</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           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="1.0564"
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                           y3="0.60728"
                           yFract="0.06769941"
                           z3="5.42726"
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                           xFract="0.0686581"
                           y3="2.85237"
                           yFract="0.31798146"
                           z3="5.50281"
                           zFract="0.24791374"/>
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                           xFract="0.31877652"
                           y3="0.6084"
                           yFract="0.06782427"
                           z3="5.50364"
                           zFract="0.24795404"/>
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                           xFract="0.31872277"
                           y3="2.85186"
                           yFract="0.3179246"
                           z3="5.66113"
                           zFract="0.24791554"/>
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                           y3="1.27717"
                           yFract="0.14237858"
                           z3="7.59927"
                           zFract="0.34975467"/>
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                           xFract="0.14373807"
                           y3="3.5228"
                           yFract="0.39272082"
                           z3="7.75751"
                           zFract="0.3497497"/>
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                           y3="1.27652"
                           yFract="0.14230611"
                           z3="7.75819"
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                           xFract="0.39425819"
                           y3="3.52126"
                           yFract="0.39254914"
                           z3="7.82272"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.06839367"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu64">
                     <atomArray count="4 64" elementType="H Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4066.9439999999954</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="68">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="68">-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -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="68">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -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="68">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -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="68">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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">-101.02794240</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-100.99999493</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-101.01862658</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6006</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1745598E-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="1.0564"
                        xFract="0.06839348"
                        y3="0.60728"
                        yFract="0.06769941"
                        z3="5.42726"
                        zFract="0.25183061"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34888"
                        xFract="0.0686581"
                        y3="2.85237"
                        yFract="0.31798146"
                        z3="5.50281"
                        zFract="0.24791374"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64727"
                        xFract="0.31877652"
                        y3="0.6084"
                        yFract="0.06782427"
                        z3="5.50364"
                        zFract="0.24795404"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93552"
                        xFract="0.31872277"
                        y3="2.85186"
                        yFract="0.3179246"
                        z3="5.66113"
                        zFract="0.24791554"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2231"
                        xFract="0.14397225"
                        y3="1.27717"
                        yFract="0.14237858"
                        z3="7.59927"
                        zFract="0.34975467"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51073"
                        xFract="0.14373807"
                        y3="3.5228"
                        yFract="0.39272082"
                        z3="7.75751"
                        zFract="0.3497497"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80925"
                        xFract="0.39399733"
                        y3="1.27652"
                        yFract="0.14230611"
                        z3="7.75819"
                        zFract="0.3497864"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10149"
                        xFract="0.39425819"
                        y3="3.52126"
                        yFract="0.39254914"
                        z3="7.82272"
                        zFract="0.34535123"/>
                  <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="3.63298"
                        xFract="0.06839367"
                        y3="5.0924"
                        yFract="0.56769941"
                        z3="5.74382"
                        zFract="0.25183088"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92546"
                        xFract="0.0686583"
                        y3="7.33749"
                        yFract="0.81798146"
                        z3="5.81937"
                        zFract="0.24791402"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22385"
                        xFract="0.31877671"
                        y3="5.09352"
                        yFract="0.56782427"
                        z3="5.82019"
                        zFract="0.24795384"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5121"
                        xFract="0.31872296"
                        y3="7.33698"
                        yFract="0.8179246"
                        z3="5.97769"
                        zFract="0.24791582"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79968"
                        xFract="0.14397244"
                        y3="5.76229"
                        yFract="0.64237858"
                        z3="7.91583"
                        zFract="0.34975495"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08731"
                        xFract="0.14373826"
                        y3="8.00792"
                        yFract="0.89272082"
                        z3="8.07406"
                        zFract="0.34974951"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38583"
                        xFract="0.39399752"
                        y3="5.76164"
                        yFract="0.64230611"
                        z3="8.07475"
                        zFract="0.34978668"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67807"
                        xFract="0.39425838"
                        y3="8.00638"
                        yFract="0.89254914"
                        z3="8.13928"
                        zFract="0.34535151"/>
                  <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="6.22893"
                        xFract="0.56839367"
                        y3="0.60728"
                        yFract="0.06769941"
                        z3="5.74382"
                        zFract="0.25183088"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52141"
                        xFract="0.5686583"
                        y3="2.85237"
                        yFract="0.31798146"
                        z3="5.81937"
                        zFract="0.24791402"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8198"
                        xFract="0.81877671"
                        y3="0.6084"
                        yFract="0.06782427"
                        z3="5.82019"
                        zFract="0.24795384"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10805"
                        xFract="0.81872296"
                        y3="2.85186"
                        yFract="0.3179246"
                        z3="5.97769"
                        zFract="0.24791582"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39563"
                        xFract="0.64397244"
                        y3="1.27717"
                        yFract="0.14237858"
                        z3="7.91583"
                        zFract="0.34975495"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68326"
                        xFract="0.64373826"
                        y3="3.5228"
                        yFract="0.39272082"
                        z3="8.07406"
                        zFract="0.34974951"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98178"
                        xFract="0.89399752"
                        y3="1.27652"
                        yFract="0.14230611"
                        z3="8.07475"
                        zFract="0.34978668"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27402"
                        xFract="0.89425838"
                        y3="3.52126"
                        yFract="0.39254914"
                        z3="8.13928"
                        zFract="0.34535151"/>
                  <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="8.80551"
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         </module>
      </module>
   </module>
</module>
