<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-18T21:58:47.000</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">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06107237"
                        xFract="0.13897776"
                        y3="0.5956874"
                        yFract="0.13281415"
                        z3="5.41454886"
                        zFract="0.25123716"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36896048"
                        xFract="0.14140133"
                        y3="2.85054237"
                        yFract="0.63555543"
                        z3="5.49090759"
                        zFract="0.24729766"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64917876"
                        xFract="0.63680205"
                        y3="0.6184845"
                        yFract="0.13789698"
                        z3="5.54064212"
                        zFract="0.24967632"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92440732"
                        xFract="0.63550811"
                        y3="2.84996043"
                        yFract="0.63542568"
                        z3="5.64699867"
                        zFract="0.24728449"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22868112"
                        xFract="0.29232686"
                        y3="1.2474266"
                        yFract="0.27812558"
                        z3="7.615805"
                        zFract="0.35056786"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51370473"
                        xFract="0.288828"
                        y3="3.51580605"
                        yFract="0.78388227"
                        z3="7.7326568"
                        zFract="0.34858098"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80327359"
                        xFract="0.7901223"
                        y3="1.24695943"
                        yFract="0.27802142"
                        z3="7.77240587"
                        zFract="0.35052329"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10582667"
                        xFract="0.78866379"
                        y3="3.52748167"
                        yFract="0.78648546"
                        z3="7.77971211"
                        zFract="0.34330052"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39467346"
                        xFract="0.42886612"
                        y3="2.04770724"
                        yFract="0.45655573"
                        z3="9.64455543"
                        zFract="0.44152157"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="6.05629603"
                        xFract="0.94543861"
                        y3="2.0296679"
                        yFract="0.45253369"
                        z3="9.49930848"
                        zFract="0.42702322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35629602"
                        xFract="0.95242949"
                        y3="4.22966793"
                        yFract="0.94304454"
                        z3="8.79930851"
                        zFract="0.3865931"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75629603"
                        xFract="0.4386677"
                        y3="4.32966794"
                        yFract="0.96534049"
                        z3="8.79930851"
                        zFract="0.39392842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <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">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06107237"
                        xFract="0.13897776"
                        y3="0.59568738"
                        yFract="0.13281415"
                        z3="5.41454879"
                        zFract="0.25123716"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36896044"
                        xFract="0.14140133"
                        y3="2.85054235"
                        yFract="0.63555542"
                        z3="5.49090753"
                        zFract="0.24729766"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64917875"
                        xFract="0.63680205"
                        y3="0.61848449"
                        yFract="0.13789698"
                        z3="5.54064203"
                        zFract="0.24967632"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92440731"
                        xFract="0.63550811"
                        y3="2.84996043"
                        yFract="0.63542568"
                        z3="5.64699878"
                        zFract="0.24728449"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22868109"
                        xFract="0.29232685"
                        y3="1.24742659"
                        yFract="0.27812558"
                        z3="7.61580502"
                        zFract="0.35056786"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51370474"
                        xFract="0.288828"
                        y3="3.51580603"
                        yFract="0.78388227"
                        z3="7.73265691"
                        zFract="0.34858099"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80327362"
                        xFract="0.7901223"
                        y3="1.24695943"
                        yFract="0.27802142"
                        z3="7.7724059"
                        zFract="0.35052329"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10582665"
                        xFract="0.78866379"
                        y3="3.52748167"
                        yFract="0.78648546"
                        z3="7.77971204"
                        zFract="0.34330052"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39467346"
                        xFract="0.42886612"
                        y3="2.04770725"
                        yFract="0.45655573"
                        z3="9.64455543"
                        zFract="0.44152157"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="6.05629602"
                        xFract="0.94543861"
                        y3="2.02966792"
                        yFract="0.45253369"
                        z3="9.49930852"
                        zFract="0.42702322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.35629602"
                        xFract="0.95242949"
                        y3="4.22966792"
                        yFract="0.94304454"
                        z3="8.79930853"
                        zFract="0.3865931"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.75629602"
                        xFract="0.4386677"
                        y3="4.32966792"
                        yFract="0.96534049"
                        z3="8.79930853"
                        zFract="0.39392842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</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">192.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 2</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">7 7 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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06107"
                           xFract="0.13897701"
                           y3="0.59569"
                           yFract="0.13281473"
                           z3="5.41455"
                           zFract="0.25123722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36896"
                           xFract="0.1414015"
                           y3="2.85054"
                           yFract="0.6355549"
                           z3="5.49091"
                           zFract="0.24729778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64918"
                           xFract="0.63680279"
                           y3="0.61848"
                           yFract="0.13789598"
                           z3="5.54064"
                           zFract="0.24967622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92441"
                           xFract="0.63550868"
                           y3="2.84996"
                           yFract="0.63542559"
                           z3="5.6470"
                           zFract="0.24728455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22868"
                           xFract="0.29232627"
                           y3="1.24743"
                           yFract="0.27812634"
                           z3="7.61581"
                           zFract="0.35056809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5137"
                           xFract="0.28882665"
                           y3="3.51581"
                           yFract="0.78388315"
                           z3="7.73266"
                           zFract="0.34858114"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80327"
                           xFract="0.79012154"
                           y3="1.24696"
                           yFract="0.27802155"
                           z3="7.77241"
                           zFract="0.35052349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10583"
                           xFract="0.78866462"
                           y3="3.52748"
                           yFract="0.78648509"
                           z3="7.77971"
                           zFract="0.34330041"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39467"
                           xFract="0.42886514"
                           y3="2.04771"
                           yFract="0.45655635"
                           z3="9.64456"
                           zFract="0.44152179"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0563"
                           xFract="0.94543914"
                           y3="2.02967"
                           yFract="0.45253416"
                           z3="9.49931"
                           zFract="0.42702328"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3563"
                           xFract="0.95243003"
                           y3="4.22967"
                           yFract="0.943045"
                           z3="8.79931"
                           zFract="0.38659316"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7563"
                           xFract="0.43866824"
                           y3="4.32967"
                           yFract="0.96534095"
                           z3="8.79931"
                           zFract="0.39392848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06134"
                           xFract="0.13884707"
                           y3="0.59733"
                           yFract="0.13318038"
                           z3="5.41097"
                           zFract="0.2510649"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36832"
                           xFract="0.14143326"
                           y3="2.84914"
                           yFract="0.63524276"
                           z3="5.49152"
                           zFract="0.24733072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64911"
                           xFract="0.6366582"
                           y3="0.61966"
                           yFract="0.13815907"
                           z3="5.53875"
                           zFract="0.24958534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92499"
                           xFract="0.63576519"
                           y3="2.84866"
                           yFract="0.63513574"
                           z3="5.64778"
                           zFract="0.24732182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23455"
                           xFract="0.29384538"
                           y3="1.24397"
                           yFract="0.2773549"
                           z3="7.60698"
                           zFract="0.3501406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51689"
                           xFract="0.28935563"
                           y3="3.5166"
                           yFract="0.78405929"
                           z3="7.73312"
                           zFract="0.3485923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79972"
                           xFract="0.78948409"
                           y3="1.24652"
                           yFract="0.27792344"
                           z3="7.76576"
                           zFract="0.35022093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10382"
                           xFract="0.7877396"
                           y3="3.53231"
                           yFract="0.78756198"
                           z3="7.78117"
                           zFract="0.34336699"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40032"
                           xFract="0.42980419"
                           y3="2.04909"
                           yFract="0.45686403"
                           z3="9.65616"
                           zFract="0.44205012"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.04682"
                           xFract="0.94345867"
                           y3="2.0310"
                           yFract="0.45283069"
                           z3="9.5184"
                           zFract="0.4279485"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35536"
                           xFract="0.9522694"
                           y3="4.22948"
                           yFract="0.94300264"
                           z3="8.79612"
                           zFract="0.38644578"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75719"
                           xFract="0.43931787"
                           y3="4.32537"
                           yFract="0.96438222"
                           z3="8.79109"
                           zFract="0.39354552"/>
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                  <bondArray>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06212"
                           xFract="0.13844922"
                           y3="0.60227"
                           yFract="0.1342818"
                           z3="5.40022"
                           zFract="0.25054754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36641"
                           xFract="0.14153157"
                           y3="2.84493"
                           yFract="0.6343041"
                           z3="5.49334"
                           zFract="0.24742908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64891"
                           xFract="0.63622638"
                           y3="0.6232"
                           yFract="0.13894834"
                           z3="5.53308"
                           zFract="0.24931267"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92672"
                           xFract="0.63653168"
                           y3="2.84477"
                           yFract="0.63426843"
                           z3="5.65013"
                           zFract="0.24743413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25214"
                           xFract="0.29839776"
                           y3="1.2336"
                           yFract="0.27504281"
                           z3="7.58051"
                           zFract="0.34885912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52645"
                           xFract="0.29093841"
                           y3="3.51899"
                           yFract="0.78459216"
                           z3="7.7345"
                           zFract="0.34862579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78906"
                           xFract="0.78757092"
                           y3="1.24519"
                           yFract="0.27762691"
                           z3="7.74583"
                           zFract="0.34931422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09779"
                           xFract="0.78496675"
                           y3="3.54678"
                           yFract="0.79078821"
                           z3="7.78555"
                           zFract="0.34356673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41726"
                           xFract="0.43261938"
                           y3="2.05323"
                           yFract="0.45778708"
                           z3="9.69099"
                           zFract="0.44363654"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0184"
                           xFract="0.9375189"
                           y3="2.03501"
                           yFract="0.45372476"
                           z3="9.57565"
                           zFract="0.43072312"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35255"
                           xFract="0.95178945"
                           y3="4.22891"
                           yFract="0.94287555"
                           z3="8.78654"
                           zFract="0.38600314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75988"
                           xFract="0.44126952"
                           y3="4.31248"
                           yFract="0.96150828"
                           z3="8.76644"
                           zFract="0.39239705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0637"
                           xFract="0.13765849"
                           y3="0.61214"
                           yFract="0.13648241"
                           z3="5.37872"
                           zFract="0.24951278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36258"
                           xFract="0.14172626"
                           y3="2.83651"
                           yFract="0.63242678"
                           z3="5.49699"
                           zFract="0.24762629"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64851"
                           xFract="0.63536384"
                           y3="0.63027"
                           yFract="0.14052467"
                           z3="5.52174"
                           zFract="0.24876734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9302"
                           xFract="0.63806964"
                           y3="2.83698"
                           yFract="0.63253157"
                           z3="5.65483"
                           zFract="0.2476587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28733"
                           xFract="0.30750444"
                           y3="1.21286"
                           yFract="0.27041863"
                           z3="7.52756"
                           zFract="0.34629564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54556"
                           xFract="0.29410206"
                           y3="3.52377"
                           yFract="0.78565791"
                           z3="7.73727"
                           zFract="0.34869327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76774"
                           xFract="0.78374234"
                           y3="1.24255"
                           yFract="0.2770383"
                           z3="7.70596"
                           zFract="0.34750029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08574"
                           xFract="0.779423"
                           y3="3.57572"
                           yFract="0.79724065"
                           z3="7.79431"
                           zFract="0.3439662"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45115"
                           xFract="0.43824949"
                           y3="2.06153"
                           yFract="0.45963765"
                           z3="9.76065"
                           zFract="0.44680933"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96155"
                           xFract="0.92563631"
                           y3="2.04304"
                           yFract="0.45551513"
                           z3="9.69017"
                           zFract="0.43627332"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34692"
                           xFract="0.95082873"
                           y3="4.22776"
                           yFract="0.94261915"
                           z3="8.76738"
                           zFract="0.38511792"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76525"
                           xFract="0.44517088"
                           y3="4.2867"
                           yFract="0.95576038"
                           z3="8.71713"
                           zFract="0.39009966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06341"
                           xFract="0.13738697"
                           y3="0.61408"
                           yFract="0.13691495"
                           z3="5.36711"
                           zFract="0.24896297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36048"
                           xFract="0.14135692"
                           y3="2.83618"
                           yFract="0.6323532"
                           z3="5.50082"
                           zFract="0.24781348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65065"
                           xFract="0.63577867"
                           y3="0.63026"
                           yFract="0.14052244"
                           z3="5.50733"
                           zFract="0.24808176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93198"
                           xFract="0.63854149"
                           y3="2.83583"
                           yFract="0.63227517"
                           z3="5.65677"
                           zFract="0.24774695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27984"
                           xFract="0.30454373"
                           y3="1.22648"
                           yFract="0.27345534"
                           z3="7.52152"
                           zFract="0.34600972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54348"
                           xFract="0.29392983"
                           y3="3.5217"
                           yFract="0.78519638"
                           z3="7.73704"
                           zFract="0.34869189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77567"
                           xFract="0.784518"
                           y3="1.24937"
                           yFract="0.27855888"
                           z3="7.69776"
                           zFract="0.34707939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08931"
                           xFract="0.78127711"
                           y3="3.56524"
                           yFract="0.79490404"
                           z3="7.80423"
                           zFract="0.34444113"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43453"
                           xFract="0.434842"
                           y3="2.06328"
                           yFract="0.46002783"
                           z3="9.78361"
                           zFract="0.44793692"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97324"
                           xFract="0.92807514"
                           y3="2.04143"
                           yFract="0.45515616"
                           z3="9.73013"
                           zFract="0.43812638"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34559"
                           xFract="0.95064379"
                           y3="4.22711"
                           yFract="0.94247423"
                           z3="8.75802"
                           zFract="0.38468153"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76707"
                           xFract="0.44634904"
                           y3="4.27926"
                           yFract="0.95410156"
                           z3="8.69724"
                           zFract="0.38916903"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06252"
                           xFract="0.13657074"
                           y3="0.61988"
                           yFract="0.13820812"
                           z3="5.33226"
                           zFract="0.24731269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35415"
                           xFract="0.14024088"
                           y3="2.83521"
                           yFract="0.63213693"
                           z3="5.51229"
                           zFract="0.24837417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65705"
                           xFract="0.63702042"
                           y3="0.63022"
                           yFract="0.14051352"
                           z3="5.46408"
                           zFract="0.24602414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93732"
                           xFract="0.63995703"
                           y3="2.83238"
                           yFract="0.63150596"
                           z3="5.66257"
                           zFract="0.24801077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25735"
                           xFract="0.29565887"
                           y3="1.26733"
                           yFract="0.28256323"
                           z3="7.50338"
                           zFract="0.3451511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53726"
                           xFract="0.29341702"
                           y3="3.51549"
                           yFract="0.7838118"
                           z3="7.73637"
                           zFract="0.34868861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79948"
                           xFract="0.78684883"
                           y3="1.26983"
                           yFract="0.28312063"
                           z3="7.67318"
                           zFract="0.34581758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10001"
                           xFract="0.78683642"
                           y3="3.53381"
                           yFract="0.78789642"
                           z3="7.83399"
                           zFract="0.34586592"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38469"
                           xFract="0.4246234"
                           y3="2.06853"
                           yFract="0.46119836"
                           z3="9.85248"
                           zFract="0.45131916"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00833"
                           xFract="0.93539216"
                           y3="2.03663"
                           yFract="0.45408596"
                           z3="9.85001"
                           zFract="0.44368543"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34158"
                           xFract="0.95008512"
                           y3="4.22516"
                           yFract="0.94203945"
                           z3="8.72994"
                           zFract="0.3833724"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7725"
                           xFract="0.44987661"
                           y3="4.25695"
                           yFract="0.94912734"
                           z3="8.63756"
                           zFract="0.38637673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06221"
                           xFract="0.13628758"
                           y3="0.62189"
                           yFract="0.13865627"
                           z3="5.32023"
                           zFract="0.24674302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35197"
                           xFract="0.13985719"
                           y3="2.83487"
                           yFract="0.63206113"
                           z3="5.51626"
                           zFract="0.24856822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65926"
                           xFract="0.63744879"
                           y3="0.63021"
                           yFract="0.14051129"
                           z3="5.44914"
                           zFract="0.24531336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93916"
                           xFract="0.64044603"
                           y3="2.83118"
                           yFract="0.63123841"
                           z3="5.66458"
                           zFract="0.24810224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24958"
                           xFract="0.29258962"
                           y3="1.28144"
                           yFract="0.28570919"
                           z3="7.49711"
                           zFract="0.34485433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53511"
                           xFract="0.29324015"
                           y3="3.51334"
                           yFract="0.78333244"
                           z3="7.73614"
                           zFract="0.34868756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8077"
                           xFract="0.78765279"
                           y3="1.2769"
                           yFract="0.28469695"
                           z3="7.66469"
                           zFract="0.34538175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10371"
                           xFract="0.78875787"
                           y3="3.52295"
                           yFract="0.78547508"
                           z3="7.84427"
                           zFract="0.34635807"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36747"
                           xFract="0.42109325"
                           y3="2.07034"
                           yFract="0.46160192"
                           z3="9.87627"
                           zFract="0.45248751"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02044"
                           xFract="0.93791773"
                           y3="2.03497"
                           yFract="0.45371584"
                           z3="9.89141"
                           zFract="0.44560525"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3402"
                           xFract="0.94989273"
                           y3="4.22449"
                           yFract="0.94189007"
                           z3="8.72024"
                           zFract="0.38292015"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77437"
                           xFract="0.45109443"
                           y3="4.24924"
                           yFract="0.94740832"
                           z3="8.61695"
                           zFract="0.38541246"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06426"
                           xFract="0.13709816"
                           y3="0.61816"
                           yFract="0.13782463"
                           z3="5.31412"
                           zFract="0.24645525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35266"
                           xFract="0.13940639"
                           y3="2.84013"
                           yFract="0.63323389"
                           z3="5.5156"
                           zFract="0.24852632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65767"
                           xFract="0.63776001"
                           y3="0.62464"
                           yFract="0.13926941"
                           z3="5.44972"
                           zFract="0.2453546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9392"
                           xFract="0.63979627"
                           y3="2.8371"
                           yFract="0.63255833"
                           z3="5.66563"
                           zFract="0.24814174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2409"
                           xFract="0.29049726"
                           y3="1.28517"
                           yFract="0.28654083"
                           z3="7.50303"
                           zFract="0.34515227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53266"
                           xFract="0.29336734"
                           y3="3.50793"
                           yFract="0.78212623"
                           z3="7.73495"
                           zFract="0.34864756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8155"
                           xFract="0.78891531"
                           y3="1.27911"
                           yFract="0.28518969"
                           z3="7.66859"
                           zFract="0.34553944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10264"
                           xFract="0.78973827"
                           y3="3.51226"
                           yFract="0.78309165"
                           z3="7.85394"
                           zFract="0.34683495"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38043"
                           xFract="0.42375984"
                           y3="2.06889"
                           yFract="0.46127863"
                           z3="9.89032"
                           zFract="0.45311499"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00329"
                           xFract="0.93496531"
                           y3="2.0317"
                           yFract="0.45298677"
                           z3="9.93048"
                           zFract="0.44750234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34149"
                           xFract="0.94897486"
                           y3="4.2350"
                           yFract="0.94423338"
                           z3="8.71266"
                           zFract="0.38254148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77731"
                           xFract="0.4513896"
                           y3="4.2517"
                           yFract="0.9479568"
                           z3="8.59548"
                           zFract="0.38438757"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0667"
                           xFract="0.13806411"
                           y3="0.61371"
                           yFract="0.13683246"
                           z3="5.30683"
                           zFract="0.24611192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35349"
                           xFract="0.1388705"
                           y3="2.8464"
                           yFract="0.63463185"
                           z3="5.51482"
                           zFract="0.24847668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65579"
                           xFract="0.63813289"
                           y3="0.61801"
                           yFract="0.13779119"
                           z3="5.45041"
                           zFract="0.24540363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93924"
                           xFract="0.63901991"
                           y3="2.84416"
                           yFract="0.63413242"
                           z3="5.66688"
                           zFract="0.24818877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23055"
                           xFract="0.28800208"
                           y3="1.28962"
                           yFract="0.287533"
                           z3="7.51008"
                           zFract="0.34550711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52973"
                           xFract="0.29351723"
                           y3="3.50148"
                           yFract="0.78068814"
                           z3="7.73354"
                           zFract="0.34860031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82481"
                           xFract="0.79042311"
                           y3="1.28174"
                           yFract="0.28577608"
                           z3="7.67325"
                           zFract="0.3457279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10137"
                           xFract="0.79090878"
                           y3="3.49951"
                           yFract="0.78024891"
                           z3="7.86547"
                           zFract="0.34740355"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39588"
                           xFract="0.42694002"
                           y3="2.06715"
                           yFract="0.46089068"
                           z3="9.90707"
                           zFract="0.45386307"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98283"
                           xFract="0.93144183"
                           y3="2.02781"
                           yFract="0.45211945"
                           z3="9.97706"
                           zFract="0.4497641"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34302"
                           xFract="0.94788016"
                           y3="4.24752"
                           yFract="0.94702483"
                           z3="8.70364"
                           zFract="0.38209086"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78081"
                           xFract="0.45174084"
                           y3="4.25463"
                           yFract="0.94861007"
                           z3="8.56989"
                           zFract="0.38316602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06717"
                           xFract="0.1382516"
                           y3="0.61284"
                           yFract="0.13663848"
                           z3="5.30541"
                           zFract="0.24604507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35365"
                           xFract="0.13876705"
                           y3="2.84761"
                           yFract="0.63490163"
                           z3="5.51467"
                           zFract="0.24846712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65542"
                           xFract="0.63820352"
                           y3="0.61673"
                           yFract="0.1375058"
                           z3="5.45054"
                           zFract="0.24541296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93925"
                           xFract="0.63886968"
                           y3="2.84553"
                           yFract="0.63443787"
                           z3="5.66713"
                           zFract="0.24819824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22854"
                           xFract="0.28751797"
                           y3="1.29048"
                           yFract="0.28772474"
                           z3="7.51145"
                           zFract="0.34557607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52917"
                           xFract="0.2935478"
                           y3="3.50023"
                           yFract="0.78040944"
                           z3="7.73326"
                           zFract="0.34859081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82662"
                           xFract="0.79071528"
                           y3="1.28226"
                           yFract="0.28589202"
                           z3="7.67415"
                           zFract="0.34576424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10112"
                           xFract="0.79113588"
                           y3="3.49703"
                           yFract="0.77969597"
                           z3="7.86771"
                           zFract="0.34751402"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39888"
                           xFract="0.42755666"
                           y3="2.06682"
                           yFract="0.4608171"
                           z3="9.91032"
                           zFract="0.4540082"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97886"
                           xFract="0.93075872"
                           y3="2.02705"
                           yFract="0.45195"
                           z3="9.9861"
                           zFract="0.45020306"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34332"
                           xFract="0.94766828"
                           y3="4.24995"
                           yFract="0.94756662"
                           z3="8.70188"
                           zFract="0.38200295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78149"
                           xFract="0.451809"
                           y3="4.2552"
                           yFract="0.94873716"
                           z3="8.56493"
                           zFract="0.38292924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06753"
                           xFract="0.13821902"
                           y3="0.61376"
                           yFract="0.13684361"
                           z3="5.31271"
                           zFract="0.24638668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35479"
                           xFract="0.1390141"
                           y3="2.84737"
                           yFract="0.63484812"
                           z3="5.51318"
                           zFract="0.24839398"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65359"
                           xFract="0.63777976"
                           y3="0.61736"
                           yFract="0.13764626"
                           z3="5.46616"
                           zFract="0.24615367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93881"
                           xFract="0.63880794"
                           y3="2.84532"
                           yFract="0.63439105"
                           z3="5.66778"
                           zFract="0.24823051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23095"
                           xFract="0.28841037"
                           y3="1.28664"
                           yFract="0.28686858"
                           z3="7.52117"
                           zFract="0.34603382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52496"
                           xFract="0.29342025"
                           y3="3.49405"
                           yFract="0.77903155"
                           z3="7.73476"
                           zFract="0.348684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82309"
                           xFract="0.79012612"
                           y3="1.28142"
                           yFract="0.28570473"
                           z3="7.68062"
                           zFract="0.34608089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1035"
                           xFract="0.79179481"
                           y3="3.49524"
                           yFract="0.77929688"
                           z3="7.8724"
                           zFract="0.34773128"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39572"
                           xFract="0.42722117"
                           y3="2.06434"
                           yFract="0.46026416"
                           z3="9.90552"
                           zFract="0.45379514"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98077"
                           xFract="0.93105579"
                           y3="2.0277"
                           yFract="0.45209493"
                           z3="10.00095"
                           zFract="0.45089663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34493"
                           xFract="0.94729428"
                           y3="4.25612"
                           yFract="0.94894228"
                           z3="8.70283"
                           zFract="0.3820328"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78066"
                           xFract="0.45083556"
                           y3="4.26252"
                           yFract="0.95036922"
                           z3="8.56062"
                           zFract="0.3827162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06811"
                           xFract="0.13817011"
                           y3="0.61521"
                           yFract="0.1371669"
                           z3="5.32432"
                           zFract="0.24692999"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35662"
                           xFract="0.13941231"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.51081"
                           zFract="0.24827763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65068"
                           xFract="0.63710611"
                           y3="0.61836"
                           yFract="0.13786922"
                           z3="5.49099"
                           zFract="0.24733112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93812"
                           xFract="0.63871231"
                           y3="2.84498"
                           yFract="0.63431525"
                           z3="5.66883"
                           zFract="0.24828258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23478"
                           xFract="0.28982941"
                           y3="1.28053"
                           yFract="0.2855063"
                           z3="7.53663"
                           zFract="0.34676191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51826"
                           xFract="0.29321668"
                           y3="3.48422"
                           yFract="0.77683986"
                           z3="7.73714"
                           zFract="0.34883197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81747"
                           xFract="0.78918621"
                           y3="1.2801"
                           yFract="0.28541042"
                           z3="7.69091"
                           zFract="0.34658448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.79284405"
                           y3="3.49239"
                           yFract="0.77866144"
                           z3="7.87985"
                           zFract="0.34807637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39071"
                           xFract="0.42669018"
                           y3="2.0604"
                           yFract="0.4593857"
                           z3="9.89789"
                           zFract="0.45345643"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9838"
                           xFract="0.9315283"
                           y3="2.02872"
                           yFract="0.45232235"
                           z3="10.02456"
                           zFract="0.45199939"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3475"
                           xFract="0.94670162"
                           y3="4.26593"
                           yFract="0.95112951"
                           z3="8.70433"
                           zFract="0.38207972"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77935"
                           xFract="0.44928954"
                           y3="4.27416"
                           yFract="0.95296447"
                           z3="8.55378"
                           zFract="0.38237803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06757"
                           xFract="0.13779806"
                           y3="0.61762"
                           yFract="0.13770423"
                           z3="5.33392"
                           zFract="0.24738016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35559"
                           xFract="0.13945641"
                           y3="2.84478"
                           yFract="0.63427065"
                           z3="5.5128"
                           zFract="0.24837808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65062"
                           xFract="0.63696124"
                           y3="0.61956"
                           yFract="0.13813677"
                           z3="5.49951"
                           zFract="0.247731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93894"
                           xFract="0.63906297"
                           y3="2.84325"
                           yFract="0.63392953"
                           z3="5.67219"
                           zFract="0.24844152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23291"
                           xFract="0.28883817"
                           y3="1.2862"
                           yFract="0.28677048"
                           z3="7.54466"
                           zFract="0.34713644"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51958"
                           xFract="0.29365402"
                           y3="3.48258"
                           yFract="0.77647421"
                           z3="7.74146"
                           zFract="0.34903459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81753"
                           xFract="0.78844037"
                           y3="1.28692"
                           yFract="0.28693101"
                           z3="7.69891"
                           zFract="0.34695011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10616"
                           xFract="0.79316313"
                           y3="3.48755"
                           yFract="0.77758232"
                           z3="7.88547"
                           zFract="0.34835269"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39296"
                           xFract="0.42746502"
                           y3="2.05734"
                           yFract="0.45870345"
                           z3="9.89216"
                           zFract="0.45318488"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98083"
                           xFract="0.93053651"
                           y3="2.03248"
                           yFract="0.45316067"
                           z3="10.03452"
                           zFract="0.45247129"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34964"
                           xFract="0.9471942"
                           y3="4.26522"
                           yFract="0.95097121"
                           z3="8.71252"
                           zFract="0.38246089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7752"
                           xFract="0.4490181"
                           y3="4.26938"
                           yFract="0.95189872"
                           z3="8.55671"
                           zFract="0.38253614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06712"
                           xFract="0.13748671"
                           y3="0.61964"
                           yFract="0.13815461"
                           z3="5.34194"
                           zFract="0.24775623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.13949257"
                           y3="2.84294"
                           yFract="0.63386041"
                           z3="5.51446"
                           zFract="0.24846193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65056"
                           xFract="0.63683746"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.50664"
                           zFract="0.24806567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93963"
                           xFract="0.6393563"
                           y3="2.84181"
                           yFract="0.63360847"
                           z3="5.67499"
                           zFract="0.24857396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23135"
                           xFract="0.28801014"
                           y3="1.29094"
                           yFract="0.2878273"
                           z3="7.55137"
                           zFract="0.3474494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52069"
                           xFract="0.29402188"
                           y3="3.4812"
                           yFract="0.77616652"
                           z3="7.74507"
                           zFract="0.3492039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81757"
                           xFract="0.78781505"
                           y3="1.29262"
                           yFract="0.28820188"
                           z3="7.7056"
                           zFract="0.34725591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10521"
                           xFract="0.79342816"
                           y3="3.48351"
                           yFract="0.77668156"
                           z3="7.89016"
                           zFract="0.34858331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39485"
                           xFract="0.42811362"
                           y3="2.05479"
                           yFract="0.4581349"
                           z3="9.88737"
                           zFract="0.45295784"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97834"
                           xFract="0.92970639"
                           y3="2.03562"
                           yFract="0.45386077"
                           z3="10.04285"
                           zFract="0.45286598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35143"
                           xFract="0.94760578"
                           y3="4.26463"
                           yFract="0.95083967"
                           z3="8.71937"
                           zFract="0.38277968"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77173"
                           xFract="0.44878928"
                           y3="4.2654"
                           yFract="0.95101134"
                           z3="8.55916"
                           zFract="0.38266832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06607"
                           xFract="0.13730593"
                           y3="0.61944"
                           yFract="0.13811002"
                           z3="5.34827"
                           zFract="0.24805805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3538"
                           xFract="0.13930471"
                           y3="2.84303"
                           yFract="0.63388048"
                           z3="5.51881"
                           zFract="0.24866954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65179"
                           xFract="0.63716078"
                           y3="0.6198"
                           yFract="0.13819028"
                           z3="5.50677"
                           zFract="0.24806953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93982"
                           xFract="0.63929974"
                           y3="2.84265"
                           yFract="0.63379575"
                           z3="5.67799"
                           zFract="0.24871345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2288"
                           xFract="0.28745606"
                           y3="1.29149"
                           yFract="0.28794993"
                           z3="7.56098"
                           zFract="0.34790895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51917"
                           xFract="0.29282953"
                           y3="3.48929"
                           yFract="0.77797027"
                           z3="7.74904"
                           zFract="0.34938196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81853"
                           xFract="0.78832828"
                           y3="1.28967"
                           yFract="0.28754415"
                           z3="7.71685"
                           zFract="0.3477885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10687"
                           xFract="0.79319711"
                           y3="3.48848"
                           yFract="0.77778967"
                           z3="7.89861"
                           zFract="0.34896863"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39355"
                           xFract="0.42835208"
                           y3="2.05038"
                           yFract="0.45715165"
                           z3="9.8860"
                           zFract="0.45290436"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97827"
                           xFract="0.92916087"
                           y3="2.04041"
                           yFract="0.45492874"
                           z3="10.05304"
                           zFract="0.45333864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3523"
                           xFract="0.94807829"
                           y3="4.26189"
                           yFract="0.95022876"
                           z3="8.72731"
                           zFract="0.38315612"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76839"
                           xFract="0.44885658"
                           y3="4.25898"
                           yFract="0.94957994"
                           z3="8.56593"
                           zFract="0.38300788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06504"
                           xFract="0.1371279"
                           y3="0.61925"
                           yFract="0.13806765"
                           z3="5.35445"
                           zFract="0.24835272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35289"
                           xFract="0.13911767"
                           y3="2.84313"
                           yFract="0.63390277"
                           z3="5.52305"
                           zFract="0.24887191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65298"
                           xFract="0.63747525"
                           y3="0.61904"
                           yFract="0.13802083"
                           z3="5.50689"
                           zFract="0.24807303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94001"
                           xFract="0.63924429"
                           y3="2.84348"
                           yFract="0.63398081"
                           z3="5.68091"
                           zFract="0.2488492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22631"
                           xFract="0.28691581"
                           y3="1.29202"
                           yFract="0.2880681"
                           z3="7.57036"
                           zFract="0.34835751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51769"
                           xFract="0.29166712"
                           y3="3.49718"
                           yFract="0.77972942"
                           z3="7.75292"
                           zFract="0.34955599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81946"
                           xFract="0.78882793"
                           y3="1.28679"
                           yFract="0.28690202"
                           z3="7.72784"
                           zFract="0.3483088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1085"
                           xFract="0.79297358"
                           y3="3.49333"
                           yFract="0.77887102"
                           z3="7.90688"
                           zFract="0.34934576"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39228"
                           xFract="0.42858523"
                           y3="2.04607"
                           yFract="0.45619069"
                           z3="9.88466"
                           zFract="0.45285204"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9782"
                           xFract="0.92862645"
                           y3="2.0451"
                           yFract="0.45597442"
                           z3="10.0630"
                           zFract="0.45380062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35315"
                           xFract="0.94854026"
                           y3="4.25921"
                           yFract="0.94963123"
                           z3="8.73506"
                           zFract="0.38352355"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76513"
                           xFract="0.44892157"
                           y3="4.25272"
                           yFract="0.94818422"
                           z3="8.57255"
                           zFract="0.38333987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06502"
                           xFract="0.13712515"
                           y3="0.61924"
                           yFract="0.13806543"
                           z3="5.35503"
                           zFract="0.24838014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35292"
                           xFract="0.13912458"
                           y3="2.84312"
                           yFract="0.63390054"
                           z3="5.53012"
                           zFract="0.24920519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65353"
                           xFract="0.63756047"
                           y3="0.61923"
                           yFract="0.1380632"
                           z3="5.50555"
                           zFract="0.24800794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93926"
                           xFract="0.63901156"
                           y3="2.84427"
                           yFract="0.63415695"
                           z3="5.68797"
                           zFract="0.24918292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2277"
                           xFract="0.28748774"
                           y3="1.28929"
                           yFract="0.28745942"
                           z3="7.58129"
                           zFract="0.34887341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51798"
                           xFract="0.29151883"
                           y3="3.49902"
                           yFract="0.78013966"
                           z3="7.7506"
                           zFract="0.34944269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8169"
                           xFract="0.78808312"
                           y3="1.28904"
                           yFract="0.28740368"
                           z3="7.73866"
                           zFract="0.34882259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10561"
                           xFract="0.79184733"
                           y3="3.49844"
                           yFract="0.78001035"
                           z3="7.91144"
                           zFract="0.34956056"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39108"
                           xFract="0.42901516"
                           y3="2.04011"
                           yFract="0.45486185"
                           z3="9.89101"
                           zFract="0.45316486"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97737"
                           xFract="0.92799398"
                           y3="2.04935"
                           yFract="0.456922"
                           z3="10.07484"
                           zFract="0.45435417"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35205"
                           xFract="0.94851308"
                           y3="4.25754"
                           yFract="0.94925888"
                           z3="8.75137"
                           zFract="0.38429852"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7645"
                           xFract="0.44889529"
                           y3="4.25186"
                           yFract="0.94799247"
                           z3="8.58642"
                           zFract="0.38399709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06501"
                           xFract="0.13712321"
                           y3="0.61924"
                           yFract="0.13806543"
                           z3="5.35534"
                           zFract="0.24839479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35293"
                           xFract="0.13912763"
                           y3="2.84311"
                           yFract="0.63389831"
                           z3="5.53384"
                           zFract="0.24938057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65382"
                           xFract="0.63760432"
                           y3="0.61934"
                           yFract="0.13808772"
                           z3="5.50485"
                           zFract="0.24797392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93888"
                           xFract="0.63889144"
                           y3="2.84469"
                           yFract="0.63425059"
                           z3="5.69167"
                           zFract="0.24935777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22843"
                           xFract="0.2877888"
                           y3="1.28785"
                           yFract="0.28713836"
                           z3="7.58702"
                           zFract="0.34914387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51812"
                           xFract="0.29144039"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="7.74938"
                           zFract="0.34938318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81556"
                           xFract="0.78769411"
                           y3="1.29021"
                           yFract="0.28766454"
                           z3="7.74433"
                           zFract="0.34909184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10409"
                           xFract="0.79125583"
                           y3="3.50112"
                           yFract="0.78060788"
                           z3="7.91383"
                           zFract="0.34967316"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39045"
                           xFract="0.42924099"
                           y3="2.03698"
                           yFract="0.45416399"
                           z3="9.89434"
                           zFract="0.45332891"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97693"
                           xFract="0.92766124"
                           y3="2.05158"
                           yFract="0.4574192"
                           z3="10.08105"
                           zFract="0.45464451"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35147"
                           xFract="0.94849868"
                           y3="4.25666"
                           yFract="0.94906268"
                           z3="8.75992"
                           zFract="0.38470479"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76417"
                           xFract="0.44888147"
                           y3="4.25141"
                           yFract="0.94789214"
                           z3="8.5937"
                           zFract="0.38434204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06577"
                           xFract="0.13694251"
                           y3="0.62219"
                           yFract="0.13872316"
                           z3="5.35322"
                           zFract="0.24828771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35243"
                           xFract="0.13922088"
                           y3="2.8414"
                           yFract="0.63351705"
                           z3="5.53425"
                           zFract="0.2494042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65297"
                           xFract="0.63721454"
                           y3="0.62137"
                           yFract="0.13854033"
                           z3="5.50861"
                           zFract="0.24815026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93977"
                           xFract="0.63924676"
                           y3="2.84304"
                           yFract="0.63388271"
                           z3="5.6920"
                           zFract="0.24937351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22886"
                           xFract="0.28773421"
                           y3="1.28909"
                           yFract="0.28741483"
                           z3="7.58819"
                           zFract="0.34919573"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51497"
                           xFract="0.29085028"
                           y3="3.4998"
                           yFract="0.78031357"
                           z3="7.75071"
                           zFract="0.34945526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81462"
                           xFract="0.78754793"
                           y3="1.28989"
                           yFract="0.2875932"
                           z3="7.74632"
                           zFract="0.34918891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1066"
                           xFract="0.79200319"
                           y3="3.49876"
                           yFract="0.78008169"
                           z3="7.91323"
                           zFract="0.34964157"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39125"
                           xFract="0.42953782"
                           y3="2.0357"
                           yFract="0.4538786"
                           z3="9.90428"
                           zFract="0.45379741"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97339"
                           xFract="0.92722453"
                           y3="2.04935"
                           yFract="0.456922"
                           z3="10.0843"
                           zFract="0.45481169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35204"
                           xFract="0.94846894"
                           y3="4.25792"
                           yFract="0.94934361"
                           z3="8.76466"
                           zFract="0.38492453"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76256"
                           xFract="0.44815039"
                           y3="4.25519"
                           yFract="0.94873493"
                           z3="8.60212"
                           zFract="0.38473737"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0658"
                           xFract="0.13693609"
                           y3="0.6223"
                           yFract="0.13874768"
                           z3="5.35314"
                           zFract="0.24828367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35241"
                           xFract="0.13922479"
                           y3="2.84133"
                           yFract="0.63350144"
                           z3="5.53427"
                           zFract="0.24940532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65294"
                           xFract="0.63719985"
                           y3="0.62145"
                           yFract="0.13855817"
                           z3="5.50875"
                           zFract="0.24815681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9398"
                           xFract="0.63925922"
                           y3="2.84298"
                           yFract="0.63386933"
                           z3="5.69201"
                           zFract="0.249374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22888"
                           xFract="0.28773364"
                           y3="1.28913"
                           yFract="0.28742375"
                           z3="7.58823"
                           zFract="0.34919749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51485"
                           xFract="0.29082819"
                           y3="3.49979"
                           yFract="0.78031134"
                           z3="7.75076"
                           zFract="0.34945798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81459"
                           xFract="0.78754324"
                           y3="1.28988"
                           yFract="0.28759097"
                           z3="7.7464"
                           zFract="0.34919279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1067"
                           xFract="0.79203252"
                           y3="3.49867"
                           yFract="0.78006163"
                           z3="7.91321"
                           zFract="0.34964049"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39128"
                           xFract="0.42954917"
                           y3="2.03565"
                           yFract="0.45386746"
                           z3="9.90466"
                           zFract="0.45381532"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97325"
                           xFract="0.92720746"
                           y3="2.04926"
                           yFract="0.45690193"
                           z3="10.08443"
                           zFract="0.45481837"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35206"
                           xFract="0.94846725"
                           y3="4.25797"
                           yFract="0.94935476"
                           z3="8.76484"
                           zFract="0.38493288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7625"
                           xFract="0.44812324"
                           y3="4.25533"
                           yFract="0.94876614"
                           z3="8.60244"
                           zFract="0.3847524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06601"
                           xFract="0.13690339"
                           y3="0.62296"
                           yFract="0.13889483"
                           z3="5.35218"
                           zFract="0.2482367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35288"
                           xFract="0.13927345"
                           y3="2.84171"
                           yFract="0.63358617"
                           z3="5.53251"
                           zFract="0.24932035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65254"
                           xFract="0.63708365"
                           y3="0.6218"
                           yFract="0.1386362"
                           z3="5.51223"
                           zFract="0.24832146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94001"
                           xFract="0.63930427"
                           y3="2.84294"
                           yFract="0.63386041"
                           z3="5.69149"
                           zFract="0.24934894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22843"
                           xFract="0.28781101"
                           y3="1.28765"
                           yFract="0.28709377"
                           z3="7.58902"
                           zFract="0.34923851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51702"
                           xFract="0.29107113"
                           y3="3.50138"
                           yFract="0.78066585"
                           z3="7.75536"
                           zFract="0.34966595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81431"
                           xFract="0.78751354"
                           y3="1.28966"
                           yFract="0.28754192"
                           z3="7.74724"
                           zFract="0.34923357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10413"
                           xFract="0.79154344"
                           y3="3.4986"
                           yFract="0.78004602"
                           z3="7.91549"
                           zFract="0.34975552"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38811"
                           xFract="0.42888412"
                           y3="2.03612"
                           yFract="0.45397225"
                           z3="9.91395"
                           zFract="0.4542617"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97323"
                           xFract="0.92755788"
                           y3="2.04607"
                           yFract="0.45619069"
                           z3="10.08535"
                           zFract="0.45486713"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35188"
                           xFract="0.94832806"
                           y3="4.25891"
                           yFract="0.94956434"
                           z3="8.76628"
                           zFract="0.38499972"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76185"
                           xFract="0.44777435"
                           y3="4.25734"
                           yFract="0.94921429"
                           z3="8.60493"
                           zFract="0.38486832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06607"
                           xFract="0.13689722"
                           y3="0.62312"
                           yFract="0.13893051"
                           z3="5.35194"
                           zFract="0.24822494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3530"
                           xFract="0.13928665"
                           y3="2.8418"
                           yFract="0.63360624"
                           z3="5.53208"
                           zFract="0.24929958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65243"
                           xFract="0.6370535"
                           y3="0.62188"
                           yFract="0.13865404"
                           z3="5.51309"
                           zFract="0.2483622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94006"
                           xFract="0.63931504"
                           y3="2.84293"
                           yFract="0.63385818"
                           z3="5.69136"
                           zFract="0.24934268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22832"
                           xFract="0.28783084"
                           y3="1.28728"
                           yFract="0.28701127"
                           z3="7.58922"
                           zFract="0.34924887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51756"
                           xFract="0.29113221"
                           y3="3.50177"
                           yFract="0.7807528"
                           z3="7.7565"
                           zFract="0.34971749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81424"
                           xFract="0.78750667"
                           y3="1.2896"
                           yFract="0.28752854"
                           z3="7.74745"
                           zFract="0.34924377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10349"
                           xFract="0.79142193"
                           y3="3.49858"
                           yFract="0.78004156"
                           z3="7.91605"
                           zFract="0.34978381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38733"
                           xFract="0.42871999"
                           y3="2.03624"
                           yFract="0.453999"
                           z3="9.91626"
                           zFract="0.45437267"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97323"
                           xFract="0.92764673"
                           y3="2.04527"
                           yFract="0.45601233"
                           z3="10.08558"
                           zFract="0.45487931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35184"
                           xFract="0.94829367"
                           y3="4.25915"
                           yFract="0.94961785"
                           z3="8.76663"
                           zFract="0.38501594"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76169"
                           xFract="0.44768788"
                           y3="4.25784"
                           yFract="0.94932577"
                           z3="8.60554"
                           zFract="0.38489671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06607"
                           xFract="0.1370416"
                           y3="0.62182"
                           yFract="0.13864066"
                           z3="5.35273"
                           zFract="0.24826436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35376"
                           xFract="0.13920813"
                           y3="2.84383"
                           yFract="0.63405884"
                           z3="5.53307"
                           zFract="0.24934067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65214"
                           xFract="0.63705963"
                           y3="0.62132"
                           yFract="0.13852918"
                           z3="5.51441"
                           zFract="0.24842621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9395"
                           xFract="0.63906573"
                           y3="2.8442"
                           yFract="0.63414134"
                           z3="5.69207"
                           zFract="0.24937566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22806"
                           xFract="0.28745516"
                           y3="1.29021"
                           yFract="0.28766454"
                           z3="7.58953"
                           zFract="0.34925934"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51701"
                           xFract="0.2911958"
                           y3="3.50024"
                           yFract="0.78041167"
                           z3="7.76015"
                           zFract="0.34989373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81408"
                           xFract="0.78741243"
                           y3="1.29017"
                           yFract="0.28765563"
                           z3="7.74841"
                           zFract="0.34928855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1032"
                           xFract="0.79138141"
                           y3="3.49844"
                           yFract="0.78001035"
                           z3="7.92024"
                           zFract="0.34998243"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38528"
                           xFract="0.42814375"
                           y3="2.03786"
                           yFract="0.4543602"
                           z3="9.92478"
                           zFract="0.45477759"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97163"
                           xFract="0.92769391"
                           y3="2.04206"
                           yFract="0.45529663"
                           z3="10.08469"
                           zFract="0.45484733"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35042"
                           xFract="0.94806468"
                           y3="4.25874"
                           yFract="0.94952643"
                           z3="8.76635"
                           zFract="0.38500752"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76232"
                           xFract="0.44776859"
                           y3="4.25821"
                           yFract="0.94940827"
                           z3="8.6083"
                           zFract="0.38502441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06607"
                           xFract="0.13707936"
                           y3="0.62148"
                           yFract="0.13856485"
                           z3="5.35294"
                           zFract="0.24827483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35396"
                           xFract="0.13918793"
                           y3="2.84436"
                           yFract="0.63417701"
                           z3="5.53333"
                           zFract="0.24935147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65206"
                           xFract="0.63706082"
                           y3="0.62117"
                           yFract="0.13849574"
                           z3="5.51476"
                           zFract="0.24844319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93936"
                           xFract="0.63900201"
                           y3="2.84453"
                           yFract="0.63421492"
                           z3="5.69226"
                           zFract="0.24938447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22799"
                           xFract="0.28735611"
                           y3="1.29098"
                           yFract="0.28783622"
                           z3="7.58961"
                           zFract="0.34926203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51686"
                           xFract="0.29121123"
                           y3="3.49984"
                           yFract="0.78032249"
                           z3="7.76111"
                           zFract="0.3499401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81404"
                           xFract="0.78738804"
                           y3="1.29032"
                           yFract="0.28768907"
                           z3="7.74867"
                           zFract="0.34930067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10313"
                           xFract="0.79137121"
                           y3="3.49841"
                           yFract="0.78000366"
                           z3="7.92135"
                           zFract="0.35003502"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38474"
                           xFract="0.42799159"
                           y3="2.03829"
                           yFract="0.45445607"
                           z3="9.92703"
                           zFract="0.45488452"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9712"
                           xFract="0.92770518"
                           y3="2.04121"
                           yFract="0.45510711"
                           z3="10.08446"
                           zFract="0.45483914"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35004"
                           xFract="0.94800232"
                           y3="4.25864"
                           yFract="0.94950414"
                           z3="8.76627"
                           zFract="0.38500501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76248"
                           xFract="0.44778952"
                           y3="4.2583"
                           yFract="0.94942833"
                           z3="8.60902"
                           zFract="0.38505774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06601"
                           xFract="0.13701001"
                           y3="0.6220"
                           yFract="0.13868079"
                           z3="5.35451"
                           zFract="0.24834816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35327"
                           xFract="0.13902344"
                           y3="2.84464"
                           yFract="0.63423944"
                           z3="5.53569"
                           zFract="0.24946426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65205"
                           xFract="0.63701113"
                           y3="0.6216"
                           yFract="0.13859161"
                           z3="5.51403"
                           zFract="0.24840808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93954"
                           xFract="0.6390568"
                           y3="2.84435"
                           yFract="0.63417478"
                           z3="5.69418"
                           zFract="0.24947477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22791"
                           xFract="0.28742061"
                           y3="1.29026"
                           yFract="0.28767569"
                           z3="7.59043"
                           zFract="0.34930213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51685"
                           xFract="0.29131481"
                           y3="3.49889"
                           yFract="0.78011068"
                           z3="7.76274"
                           zFract="0.35001857"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81403"
                           xFract="0.78737389"
                           y3="1.29043"
                           yFract="0.2877136"
                           z3="7.74912"
                           zFract="0.34932173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10226"
                           xFract="0.79119524"
                           y3="3.49848"
                           yFract="0.78001926"
                           z3="7.92343"
                           zFract="0.35013549"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38332"
                           xFract="0.42751271"
                           y3="2.04013"
                           yFract="0.45486631"
                           z3="9.92834"
                           zFract="0.45494731"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96958"
                           xFract="0.9274764"
                           y3="2.04045"
                           yFract="0.45493766"
                           z3="10.08352"
                           zFract="0.45480077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34946"
                           xFract="0.9478913"
                           y3="4.25863"
                           yFract="0.94950191"
                           z3="8.76668"
                           zFract="0.38502603"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76277"
                           xFract="0.44774785"
                           y3="4.25918"
                           yFract="0.94962454"
                           z3="8.60927"
                           zFract="0.38506722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06598"
                           xFract="0.13697422"
                           y3="0.62227"
                           yFract="0.13874099"
                           z3="5.35532"
                           zFract="0.24838599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35292"
                           xFract="0.13894022"
                           y3="2.84478"
                           yFract="0.63427065"
                           z3="5.53688"
                           zFract="0.24952115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65205"
                           xFract="0.6369867"
                           y3="0.62182"
                           yFract="0.13864066"
                           z3="5.51366"
                           zFract="0.24839027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93963"
                           xFract="0.6390842"
                           y3="2.84426"
                           yFract="0.63415472"
                           z3="5.69515"
                           zFract="0.2495204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22786"
                           xFract="0.28745203"
                           y3="1.28989"
                           yFract="0.2875932"
                           z3="7.59084"
                           zFract="0.34932222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51684"
                           xFract="0.29136729"
                           y3="3.4984"
                           yFract="0.78000143"
                           z3="7.76357"
                           zFract="0.35005855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81402"
                           xFract="0.78736418"
                           y3="1.2905"
                           yFract="0.2877292"
                           z3="7.74935"
                           zFract="0.34933249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10182"
                           xFract="0.79110684"
                           y3="3.49851"
                           yFract="0.78002595"
                           z3="7.92449"
                           zFract="0.35018669"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3826"
                           xFract="0.42727023"
                           y3="2.04106"
                           yFract="0.45507367"
                           z3="9.9290"
                           zFract="0.45497895"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96875"
                           xFract="0.92735814"
                           y3="2.04007"
                           yFract="0.45485294"
                           z3="10.08305"
                           zFract="0.45478164"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34917"
                           xFract="0.94783634"
                           y3="4.25862"
                           yFract="0.94949968"
                           z3="8.76689"
                           zFract="0.38503679"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76292"
                           xFract="0.44772688"
                           y3="4.25963"
                           yFract="0.94972487"
                           z3="8.6094"
                           zFract="0.38507217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06587"
                           xFract="0.13693741"
                           y3="0.62241"
                           yFract="0.13877221"
                           z3="5.35588"
                           zFract="0.24841247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35249"
                           xFract="0.13885598"
                           y3="2.84479"
                           yFract="0.63427288"
                           z3="5.53818"
                           zFract="0.24958367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65203"
                           xFract="0.63694063"
                           y3="0.6222"
                           yFract="0.13872539"
                           z3="5.51345"
                           zFract="0.24837979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93943"
                           xFract="0.63904331"
                           y3="2.84428"
                           yFract="0.63415918"
                           z3="5.69595"
                           zFract="0.24955866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22803"
                           xFract="0.28748379"
                           y3="1.2899"
                           yFract="0.28759543"
                           z3="7.59096"
                           zFract="0.34932737"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51572"
                           xFract="0.29120407"
                           y3="3.49792"
                           yFract="0.77989441"
                           z3="7.76535"
                           zFract="0.35014651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81387"
                           xFract="0.7874629"
                           y3="1.28935"
                           yFract="0.2874728"
                           z3="7.74938"
                           zFract="0.34933626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1023"
                           xFract="0.79123185"
                           y3="3.49822"
                           yFract="0.77996129"
                           z3="7.92546"
                           zFract="0.35023152"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3801"
                           xFract="0.42657033"
                           y3="2.04301"
                           yFract="0.45550844"
                           z3="9.92871"
                           zFract="0.45496924"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96723"
                           xFract="0.92697432"
                           y3="2.04088"
                           yFract="0.45503353"
                           z3="10.08371"
                           zFract="0.45481579"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34905"
                           xFract="0.94776983"
                           y3="4.25901"
                           yFract="0.94958663"
                           z3="8.7677"
                           zFract="0.38507468"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76214"
                           xFract="0.44754498"
                           y3="4.25991"
                           yFract="0.9497873"
                           z3="8.61047"
                           zFract="0.3851244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06584"
                           xFract="0.13692828"
                           y3="0.62244"
                           yFract="0.1387789"
                           z3="5.35602"
                           zFract="0.24841911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35238"
                           xFract="0.1388336"
                           y3="2.8448"
                           yFract="0.63427511"
                           z3="5.53852"
                           zFract="0.2496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65203"
                           xFract="0.63692952"
                           y3="0.6223"
                           yFract="0.13874768"
                           z3="5.5134"
                           zFract="0.24837727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93937"
                           xFract="0.6390306"
                           y3="2.84429"
                           yFract="0.6341614"
                           z3="5.69616"
                           zFract="0.24956872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22807"
                           xFract="0.28749152"
                           y3="1.2899"
                           yFract="0.28759543"
                           z3="7.59099"
                           zFract="0.34932867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51542"
                           xFract="0.29116051"
                           y3="3.49779"
                           yFract="0.77986542"
                           z3="7.76581"
                           zFract="0.35016928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81383"
                           xFract="0.7874896"
                           y3="1.28904"
                           yFract="0.28740368"
                           z3="7.74939"
                           zFract="0.34933736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10242"
                           xFract="0.79126393"
                           y3="3.49814"
                           yFract="0.77994346"
                           z3="7.92572"
                           zFract="0.35024357"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37944"
                           xFract="0.42638498"
                           y3="2.04353"
                           yFract="0.45562438"
                           z3="9.92864"
                           zFract="0.45496697"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96683"
                           xFract="0.92687366"
                           y3="2.04109"
                           yFract="0.45508035"
                           z3="10.08389"
                           zFract="0.45482508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34901"
                           xFract="0.94775099"
                           y3="4.25911"
                           yFract="0.94960893"
                           z3="8.76792"
                           zFract="0.385085"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76193"
                           xFract="0.44749661"
                           y3="4.25998"
                           yFract="0.9498029"
                           z3="8.61076"
                           zFract="0.38513856"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06577"
                           xFract="0.13693251"
                           y3="0.62228"
                           yFract="0.13874322"
                           z3="5.35608"
                           zFract="0.24842241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.13881036"
                           y3="2.84487"
                           yFract="0.63429072"
                           z3="5.53871"
                           zFract="0.24960907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65194"
                           xFract="0.63690212"
                           y3="0.62239"
                           yFract="0.13876775"
                           z3="5.51344"
                           zFract="0.24837926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93908"
                           xFract="0.63894899"
                           y3="2.84452"
                           yFract="0.63421269"
                           z3="5.69646"
                           zFract="0.24958332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22815"
                           xFract="0.28754919"
                           y3="1.28952"
                           yFract="0.2875107"
                           z3="7.59094"
                           zFract="0.34932672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51544"
                           xFract="0.29118215"
                           y3="3.49763"
                           yFract="0.77982975"
                           z3="7.76706"
                           zFract="0.35022843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81384"
                           xFract="0.78752485"
                           y3="1.28874"
                           yFract="0.28733679"
                           z3="7.7492"
                           zFract="0.34932887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10183"
                           xFract="0.79117319"
                           y3="3.49793"
                           yFract="0.77989664"
                           z3="7.92616"
                           zFract="0.35026637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37827"
                           xFract="0.42603551"
                           y3="2.04464"
                           yFract="0.45587186"
                           z3="9.92833"
                           zFract="0.45495388"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96513"
                           xFract="0.92644283"
                           y3="2.04201"
                           yFract="0.45528548"
                           z3="10.08465"
                           zFract="0.45486428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34874"
                           xFract="0.94766325"
                           y3="4.25943"
                           yFract="0.94968028"
                           z3="8.76894"
                           zFract="0.38513333"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7614"
                           xFract="0.44739525"
                           y3="4.25997"
                           yFract="0.94980067"
                           z3="8.6113"
                           zFract="0.38516557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06562"
                           xFract="0.13694128"
                           y3="0.62194"
                           yFract="0.13866742"
                           z3="5.35621"
                           zFract="0.24842954"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35214"
                           xFract="0.13876166"
                           y3="2.84503"
                           yFract="0.63432639"
                           z3="5.53912"
                           zFract="0.2496286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65176"
                           xFract="0.63684511"
                           y3="0.62259"
                           yFract="0.13881234"
                           z3="5.51355"
                           zFract="0.24838463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93845"
                           xFract="0.63877055"
                           y3="2.84503"
                           yFract="0.63432639"
                           z3="5.6971"
                           zFract="0.24961446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22832"
                           xFract="0.28767535"
                           y3="1.28868"
                           yFract="0.28732342"
                           z3="7.59084"
                           zFract="0.34932291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51547"
                           xFract="0.2912246"
                           y3="3.4973"
                           yFract="0.77975617"
                           z3="7.76976"
                           zFract="0.35035619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81386"
                           xFract="0.7875998"
                           y3="1.2881"
                           yFract="0.2871941"
                           z3="7.74879"
                           zFract="0.34931055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10055"
                           xFract="0.79097793"
                           y3="3.49746"
                           yFract="0.77979185"
                           z3="7.92711"
                           zFract="0.35031564"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37572"
                           xFract="0.42527375"
                           y3="2.04706"
                           yFract="0.45641142"
                           z3="9.92766"
                           zFract="0.45492561"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96143"
                           xFract="0.92550538"
                           y3="2.04401"
                           yFract="0.4557314"
                           z3="10.08631"
                           zFract="0.45494989"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34814"
                           xFract="0.94747062"
                           y3="4.26012"
                           yFract="0.94983412"
                           z3="8.77114"
                           zFract="0.38523764"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76025"
                           xFract="0.44717515"
                           y3="4.25995"
                           yFract="0.94979622"
                           z3="8.61247"
                           zFract="0.38522409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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">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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06566"
                           xFract="0.13694124"
                           y3="0.62201"
                           yFract="0.13868302"
                           z3="5.35618"
                           zFract="0.24842789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35218"
                           xFract="0.13877272"
                           y3="2.8450"
                           yFract="0.63431971"
                           z3="5.53903"
                           zFract="0.24962429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6518"
                           xFract="0.63685729"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.51352"
                           zFract="0.24838317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63880984"
                           y3="2.84492"
                           yFract="0.63430187"
                           z3="5.69696"
                           zFract="0.24960764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22828"
                           xFract="0.28764763"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="7.59086"
                           zFract="0.34932367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51546"
                           xFract="0.29121489"
                           y3="3.49737"
                           yFract="0.77977178"
                           z3="7.76917"
                           zFract="0.35032829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81386"
                           xFract="0.78758425"
                           y3="1.28824"
                           yFract="0.28722531"
                           z3="7.74888"
                           zFract="0.34931456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10083"
                           xFract="0.79102096"
                           y3="3.49756"
                           yFract="0.77981414"
                           z3="7.9269"
                           zFract="0.35030476"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37628"
                           xFract="0.42544088"
                           y3="2.04653"
                           yFract="0.45629325"
                           z3="9.92781"
                           zFract="0.45493195"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96224"
                           xFract="0.92571085"
                           y3="2.04357"
                           yFract="0.45563329"
                           z3="10.08595"
                           zFract="0.45493131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34827"
                           xFract="0.94751241"
                           y3="4.25997"
                           yFract="0.94980067"
                           z3="8.77066"
                           zFract="0.38521489"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76051"
                           xFract="0.4472243"
                           y3="4.25996"
                           yFract="0.94979844"
                           z3="8.61221"
                           zFract="0.38521106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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">-30.11007677</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.08939239</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-30.10318197</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2560</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2601326E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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">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="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06566"
                        xFract="0.13694124"
                        y3="0.62201"
                        yFract="0.13868302"
                        z3="5.35618"
                        zFract="0.24842789"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35218"
                        xFract="0.13877272"
                        y3="2.8450"
                        yFract="0.63431971"
                        z3="5.53903"
                        zFract="0.24962429"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6518"
                        xFract="0.63685729"
                        y3="0.62255"
                        yFract="0.13880342"
                        z3="5.51352"
                        zFract="0.24838317"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93859"
                        xFract="0.63880984"
                        y3="2.84492"
                        yFract="0.63430187"
                        z3="5.69696"
                        zFract="0.24960764"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828"
                        xFract="0.28764763"
                        y3="1.28886"
                        yFract="0.28736355"
                        z3="7.59086"
                        zFract="0.34932367"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51546"
                        xFract="0.29121489"
                        y3="3.49737"
                        yFract="0.77977178"
                        z3="7.76917"
                        zFract="0.35032829"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81386"
                        xFract="0.78758425"
                        y3="1.28824"
                        yFract="0.28722531"
                        z3="7.74888"
                        zFract="0.34931456"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10083"
                        xFract="0.79102096"
                        y3="3.49756"
                        yFract="0.77981414"
                        z3="7.9269"
                        zFract="0.35030476"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37628"
                        xFract="0.42544088"
                        y3="2.04653"
                        yFract="0.45629325"
                        z3="9.92781"
                        zFract="0.45493195"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96224"
                        xFract="0.92571085"
                        y3="2.04357"
                        yFract="0.45563329"
                        z3="10.08595"
                        zFract="0.45493131"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.34827"
                        xFract="0.94751241"
                        y3="4.25997"
                        yFract="0.94980067"
                        z3="8.77066"
                        zFract="0.38521489"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76051"
                        xFract="0.4472243"
                        y3="4.25996"
                        yFract="0.94979844"
                        z3="8.61221"
                        zFract="0.38521106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
