<?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">2025-08-29T12:58:43.000</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="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.36763777"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521194"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675496"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6622104"
                        xFract="0.63942129"
                        y3="0.61758551"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398783"
                        xFract="0.63762227"
                        y3="2.86500895"
                        yFract="0.63878089"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920536"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431048"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159798"
                        yFract="0.79186242"
                        z3="7.71803188"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8209031"
                        xFract="0.78923468"
                        y3="1.28563969"
                        yFract="0.28664555"
                        z3="7.7197295"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149244"
                        yFract="0.79183889"
                        z3="7.8781809"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.69479402"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901105"
                        zFract="0.43776589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.42237226"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.87818095"
                        zFract="0.39008479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.82237222"
                        xFract="0.44901827"
                        y3="4.35149244"
                        yFract="0.97020647"
                        z3="8.87818094"
                        zFract="0.39742011"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</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="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.3676377"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521195"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675492"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66221041"
                        xFract="0.63942129"
                        y3="0.61758552"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398784"
                        xFract="0.63762227"
                        y3="2.86500897"
                        yFract="0.6387809"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920535"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431058"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159799"
                        yFract="0.79186242"
                        z3="7.71803196"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82090312"
                        xFract="0.78923468"
                        y3="1.2856397"
                        yFract="0.28664555"
                        z3="7.71972956"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149243"
                        yFract="0.79183889"
                        z3="7.87818094"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.694794"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901094"
                        zFract="0.43776589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.42237224"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.87818095"
                        zFract="0.39008479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.82237224"
                        xFract="0.44901828"
                        y3="4.35149243"
                        yFract="0.97020647"
                        z3="8.87818094"
                        zFract="0.39742011"/>
               </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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</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">185.0000</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 1 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>
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                     <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>
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                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
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                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05877"
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                           y3="0.61697"
                           yFract="0.13755931"
                           z3="5.36764"
                           zFract="0.24899653"/>
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                           id="a10"
                           x3="2.35521"
                           xFract="0.13598777"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.52675"
                           zFract="0.24898586"/>
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                           id="a11"
                           x3="3.66221"
                           xFract="0.63942071"
                           y3="0.61759"
                           yFract="0.13769754"
                           z3="5.52691"
                           zFract="0.24899275"/>
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                           id="a12"
                           x3="4.94399"
                           xFract="0.63762257"
                           y3="2.86501"
                           yFract="0.63878113"
                           z3="5.66177"
                           zFract="0.24789931"/>
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                           id="a13"
                           x3="2.23921"
                           xFract="0.28819807"
                           y3="1.30293"
                           yFract="0.29050059"
                           z3="7.47431"
                           zFract="0.34377335"/>
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                           id="a14"
                           x3="3.50701"
                           xFract="0.28355836"
                           y3="3.5516"
                           yFract="0.79186287"
                           z3="7.71803"
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                           id="a15"
                           x3="4.8209"
                           xFract="0.78923405"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.71973"
                           zFract="0.34792418"/>
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                           id="a16"
                           x3="6.12237"
                           xFract="0.78919568"
                           y3="3.55149"
                           yFract="0.79183835"
                           z3="7.87818"
                           zFract="0.34785541"/>
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                           id="a17"
                           x3="4.69479"
                           xFract="0.60326"
                           y3="2.74062"
                           yFract="0.6110472"
                           z3="9.66901"
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                           id="a18"
                           x3="7.42237"
                           xFract="0.9627799"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="8.87818"
                           zFract="0.39008476"/>
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                           id="a19"
                           x3="4.82237"
                           xFract="0.44901811"
                           y3="4.35149"
                           yFract="0.97020593"
                           z3="8.87818"
                           zFract="0.39742008"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05923"
                           xFract="0.13616459"
                           y3="0.61781"
                           yFract="0.13774659"
                           z3="5.36493"
                           zFract="0.24886602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3553"
                           xFract="0.13608514"
                           y3="2.87463"
                           yFract="0.640926"
                           z3="5.52537"
                           zFract="0.24892174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66197"
                           xFract="0.63928324"
                           y3="0.61841"
                           yFract="0.13788037"
                           z3="5.52423"
                           zFract="0.24886571"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94386"
                           xFract="0.63769517"
                           y3="2.86413"
                           yFract="0.63858492"
                           z3="5.66369"
                           zFract="0.24799168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23936"
                           xFract="0.28848251"
                           y3="1.30063"
                           yFract="0.28998778"
                           z3="7.4768"
                           zFract="0.34389416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50757"
                           xFract="0.28354556"
                           y3="3.55269"
                           yFract="0.7921059"
                           z3="7.71654"
                           zFract="0.34777718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82083"
                           xFract="0.78913277"
                           y3="1.28643"
                           yFract="0.28682176"
                           z3="7.72031"
                           zFract="0.34795041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12401"
                           xFract="0.7892473"
                           y3="3.55388"
                           yFract="0.79237122"
                           z3="7.87818"
                           zFract="0.34784668"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69388"
                           xFract="0.60457786"
                           y3="2.72717"
                           yFract="0.60804839"
                           z3="9.68489"
                           zFract="0.43853967"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4199"
                           xFract="0.96231126"
                           y3="4.25141"
                           yFract="0.94789214"
                           z3="8.87765"
                           zFract="0.39006703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82307"
                           xFract="0.447884"
                           y3="4.36292"
                           yFract="0.97275435"
                           z3="8.86762"
                           zFract="0.39690107"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06063"
                           xFract="0.13615537"
                           y3="0.62033"
                           yFract="0.13830845"
                           z3="5.3568"
                           zFract="0.24847445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35556"
                           xFract="0.13637308"
                           y3="2.87249"
                           yFract="0.64044886"
                           z3="5.52121"
                           zFract="0.24872842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66126"
                           xFract="0.63887166"
                           y3="0.62088"
                           yFract="0.13843108"
                           z3="5.51618"
                           zFract="0.24848408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94349"
                           xFract="0.63791574"
                           y3="2.8615"
                           yFract="0.63799854"
                           z3="5.66945"
                           zFract="0.24826873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23983"
                           xFract="0.2893397"
                           y3="1.29373"
                           yFract="0.28844936"
                           z3="7.48427"
                           zFract="0.34425654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50927"
                           xFract="0.28350994"
                           y3="3.55597"
                           yFract="0.7928372"
                           z3="7.71206"
                           zFract="0.34755557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82059"
                           xFract="0.78882316"
                           y3="1.2888"
                           yFract="0.28735017"
                           z3="7.72204"
                           zFract="0.34802871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1289"
                           xFract="0.78939636"
                           y3="3.56105"
                           yFract="0.79396984"
                           z3="7.87817"
                           zFract="0.34782013"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69116"
                           xFract="0.60853336"
                           y3="2.68682"
                           yFract="0.59905198"
                           z3="9.73253"
                           zFract="0.44086112"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41247"
                           xFract="0.96090371"
                           y3="4.25115"
                           yFract="0.94783417"
                           z3="8.87607"
                           zFract="0.3900144"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82518"
                           xFract="0.44448471"
                           y3="4.3972"
                           yFract="0.9803974"
                           z3="8.83594"
                           zFract="0.39534403"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06343"
                           xFract="0.13613583"
                           y3="0.62538"
                           yFract="0.1394344"
                           z3="5.34054"
                           zFract="0.24769128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35608"
                           xFract="0.13695006"
                           y3="2.8682"
                           yFract="0.63949237"
                           z3="5.51289"
                           zFract="0.2483418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65983"
                           xFract="0.63804544"
                           y3="0.62583"
                           yFract="0.13953473"
                           z3="5.50008"
                           zFract="0.24772083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94275"
                           xFract="0.63835575"
                           y3="2.85625"
                           yFract="0.636828"
                           z3="5.68098"
                           zFract="0.24882326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24077"
                           xFract="0.2910552"
                           y3="1.27992"
                           yFract="0.28537029"
                           z3="7.49921"
                           zFract="0.3449813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51265"
                           xFract="0.28343593"
                           y3="3.56252"
                           yFract="0.79429759"
                           z3="7.70309"
                           zFract="0.34711194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82013"
                           xFract="0.78820779"
                           y3="1.29354"
                           yFract="0.288407"
                           z3="7.72552"
                           zFract="0.34818621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1387"
                           xFract="0.78969946"
                           y3="3.57538"
                           yFract="0.79716485"
                           z3="7.87816"
                           zFract="0.34776745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6857"
                           xFract="0.61644162"
                           y3="2.60611"
                           yFract="0.58105692"
                           z3="9.82782"
                           zFract="0.44550455"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39763"
                           xFract="0.95809134"
                           y3="4.25064"
                           yFract="0.94772046"
                           z3="8.8729"
                           zFract="0.38990861"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8294"
                           xFract="0.43768725"
                           y3="4.46575"
                           yFract="0.99568127"
                           z3="8.77259"
                           zFract="0.39223044"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06903"
                           xFract="0.13609675"
                           y3="0.63548"
                           yFract="0.14168629"
                           z3="5.30803"
                           zFract="0.24612542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35713"
                           xFract="0.13810486"
                           y3="2.85963"
                           yFract="0.6375816"
                           z3="5.49625"
                           zFract="0.24756851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65697"
                           xFract="0.63639411"
                           y3="0.63572"
                           yFract="0.1417398"
                           z3="5.46788"
                           zFract="0.24619435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94127"
                           xFract="0.639238"
                           y3="2.84573"
                           yFract="0.63448247"
                           z3="5.70402"
                           zFract="0.24993143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24265"
                           xFract="0.29448398"
                           y3="1.25232"
                           yFract="0.27921661"
                           z3="7.5291"
                           zFract="0.34643128"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51942"
                           xFract="0.28328875"
                           y3="3.57563"
                           yFract="0.79722059"
                           z3="7.68516"
                           zFract="0.34622512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81921"
                           xFract="0.78697595"
                           y3="1.30303"
                           yFract="0.29052288"
                           z3="7.73246"
                           zFract="0.34850023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1583"
                           xFract="0.79030456"
                           y3="3.60405"
                           yFract="0.8035571"
                           z3="7.87814"
                           zFract="0.34766206"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67478"
                           xFract="0.63225702"
                           y3="2.4447"
                           yFract="0.54506903"
                           z3="10.01839"
                           zFract="0.45479093"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36793"
                           xFract="0.95246387"
                           y3="4.24961"
                           yFract="0.94749081"
                           z3="8.86655"
                           zFract="0.38969663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26125"
                           xFract="0.42408777"
                           y3="0.11775"
                           yFract="0.02625348"
                           z3="8.32933"
                           zFract="0.38600298"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06483"
                           xFract="0.13612551"
                           y3="0.62791"
                           yFract="0.13999848"
                           z3="5.3324"
                           zFract="0.24729922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35635"
                           xFract="0.13723994"
                           y3="2.86606"
                           yFract="0.63901523"
                           z3="5.50872"
                           zFract="0.24814798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65911"
                           xFract="0.63763192"
                           y3="0.6283"
                           yFract="0.14008544"
                           z3="5.49202"
                           zFract="0.24733876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94238"
                           xFract="0.63857631"
                           y3="2.85362"
                           yFract="0.63624162"
                           z3="5.68675"
                           zFract="0.24910078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24124"
                           xFract="0.29191351"
                           y3="1.27301"
                           yFract="0.28382964"
                           z3="7.5067"
                           zFract="0.34534464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51435"
                           xFract="0.28340031"
                           y3="3.5658"
                           yFract="0.7950289"
                           z3="7.6986"
                           zFract="0.34688986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8199"
                           xFract="0.787899"
                           y3="1.29592"
                           yFract="0.28893764"
                           z3="7.72726"
                           zFract="0.34826494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14361"
                           xFract="0.78985128"
                           y3="3.58256"
                           yFract="0.7987657"
                           z3="7.87816"
                           zFract="0.34774129"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68296"
                           xFract="0.62040103"
                           y3="2.56569"
                           yFract="0.5720449"
                           z3="9.87554"
                           zFract="0.44782994"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39019"
                           xFract="0.95668185"
                           y3="4.25038"
                           yFract="0.94766249"
                           z3="8.87131"
                           zFract="0.38985555"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25493"
                           xFract="0.43428091"
                           y3="0.01497"
                           yFract="0.0033377"
                           z3="8.42431"
                           zFract="0.39067114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06486"
                           xFract="0.13595583"
                           y3="0.62949"
                           yFract="0.14035076"
                           z3="5.32885"
                           zFract="0.24712911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35616"
                           xFract="0.13737868"
                           y3="2.86448"
                           yFract="0.63866296"
                           z3="5.50972"
                           zFract="0.24819832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65926"
                           xFract="0.6375132"
                           y3="0.62963"
                           yFract="0.14038197"
                           z3="5.48797"
                           zFract="0.24714515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94308"
                           xFract="0.63884269"
                           y3="2.85244"
                           yFract="0.63597852"
                           z3="5.6899"
                           zFract="0.24924925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24055"
                           xFract="0.28917792"
                           y3="1.29644"
                           yFract="0.28905358"
                           z3="7.49662"
                           zFract="0.34483223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52253"
                           xFract="0.28534714"
                           y3="3.56251"
                           yFract="0.79429536"
                           z3="7.71231"
                           zFract="0.34751817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82059"
                           xFract="0.78663301"
                           y3="1.30852"
                           yFract="0.29174693"
                           z3="7.74294"
                           zFract="0.34898121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13664"
                           xFract="0.78899356"
                           y3="3.57815"
                           yFract="0.79778245"
                           z3="7.89072"
                           zFract="0.34836096"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68299"
                           xFract="0.62394416"
                           y3="2.53384"
                           yFract="0.56494364"
                           z3="9.88077"
                           zFract="0.44812964"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38635"
                           xFract="0.95634485"
                           y3="4.24673"
                           yFract="0.94684869"
                           z3="8.86685"
                           zFract="0.38966244"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25547"
                           xFract="0.43371893"
                           y3="0.02097"
                           yFract="0.00467546"
                           z3="8.40857"
                           zFract="0.38991742"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06496"
                           xFract="0.13544984"
                           y3="0.63422"
                           yFract="0.14140536"
                           z3="5.3182"
                           zFract="0.24661878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35562"
                           xFract="0.13779739"
                           y3="2.85977"
                           yFract="0.63761282"
                           z3="5.5127"
                           zFract="0.24834825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65971"
                           xFract="0.63715706"
                           y3="0.63362"
                           yFract="0.14127158"
                           z3="5.47581"
                           zFract="0.24656385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94518"
                           xFract="0.63963962"
                           y3="2.84892"
                           yFract="0.63519371"
                           z3="5.69935"
                           zFract="0.24969463"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23849"
                           xFract="0.28097532"
                           y3="1.36671"
                           yFract="0.30472094"
                           z3="7.46638"
                           zFract="0.34329501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54706"
                           xFract="0.29118679"
                           y3="3.55263"
                           yFract="0.79209252"
                           z3="7.75343"
                           zFract="0.34940268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82267"
                           xFract="0.78283587"
                           y3="1.34633"
                           yFract="0.30017703"
                           z3="7.78998"
                           zFract="0.35112997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11575"
                           xFract="0.78642427"
                           y3="3.56492"
                           yFract="0.79483269"
                           z3="7.92842"
                           zFract="0.35022088"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68307"
                           xFract="0.63457052"
                           y3="2.4383"
                           yFract="0.54364209"
                           z3="9.89649"
                           zFract="0.44903017"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37483"
                           xFract="0.95533272"
                           y3="4.23579"
                           yFract="0.94440951"
                           z3="8.85346"
                           zFract="0.38908262"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25711"
                           xFract="0.43203465"
                           y3="0.03899"
                           yFract="0.00869319"
                           z3="8.36135"
                           zFract="0.38765619"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06501"
                           xFract="0.13520073"
                           y3="0.63655"
                           yFract="0.14192485"
                           z3="5.31297"
                           zFract="0.24636815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35535"
                           xFract="0.13800285"
                           y3="2.85745"
                           yFract="0.63709555"
                           z3="5.51417"
                           zFract="0.24842221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65992"
                           xFract="0.63697998"
                           y3="0.63558"
                           yFract="0.14170858"
                           z3="5.46983"
                           zFract="0.24627801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94621"
                           xFract="0.640032"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.70399"
                           zFract="0.24991334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23748"
                           xFract="0.27694397"
                           y3="1.40125"
                           yFract="0.31242196"
                           z3="7.45153"
                           zFract="0.34254007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55912"
                           xFract="0.2940581"
                           y3="3.54777"
                           yFract="0.79100894"
                           z3="7.77364"
                           zFract="0.35032889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82369"
                           xFract="0.78096953"
                           y3="1.36491"
                           yFract="0.30431962"
                           z3="7.8131"
                           zFract="0.3521861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10548"
                           xFract="0.78516069"
                           y3="3.55842"
                           yFract="0.79338345"
                           z3="7.94694"
                           zFract="0.35113458"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68311"
                           xFract="0.63979262"
                           y3="2.39135"
                           yFract="0.53317414"
                           z3="9.90422"
                           zFract="0.44947293"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36917"
                           xFract="0.95483599"
                           y3="4.23041"
                           yFract="0.94320999"
                           z3="8.84688"
                           zFract="0.38879769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25791"
                           xFract="0.4312053"
                           y3="0.04785"
                           yFract="0.01066861"
                           z3="8.33815"
                           zFract="0.38654522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
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                  <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="1.05889"
                           xFract="0.13459063"
                           y3="0.63139"
                           yFract="0.14077438"
                           z3="5.32263"
                           zFract="0.24684989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35702"
                           xFract="0.13628994"
                           y3="2.87578"
                           yFract="0.6411824"
                           z3="5.51167"
                           zFract="0.2482689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66432"
                           xFract="0.63825266"
                           y3="0.63178"
                           yFract="0.14086134"
                           z3="5.47984"
                           zFract="0.24674363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94644"
                           xFract="0.63999761"
                           y3="2.84789"
                           yFract="0.63496406"
                           z3="5.70935"
                           zFract="0.25016421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23955"
                           xFract="0.27641124"
                           y3="1.40965"
                           yFract="0.31429482"
                           z3="7.44514"
                           zFract="0.34221878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55966"
                           xFract="0.29180798"
                           y3="3.56897"
                           yFract="0.79573568"
                           z3="7.79886"
                           zFract="0.35148104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82409"
                           xFract="0.78270391"
                           y3="1.34999"
                           yFract="0.30099306"
                           z3="7.83196"
                           zFract="0.3530991"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10305"
                           xFract="0.78305495"
                           y3="3.57315"
                           yFract="0.79666765"
                           z3="7.96434"
                           zFract="0.35193739"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68364"
                           xFract="0.64490066"
                           y3="2.34628"
                           yFract="0.52312536"
                           z3="9.9044"
                           zFract="0.44955516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36843"
                           xFract="0.95566583"
                           y3="4.22165"
                           yFract="0.94125687"
                           z3="8.8381"
                           zFract="0.38840048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25333"
                           xFract="0.42908595"
                           y3="0.05896"
                           yFract="0.01314569"
                           z3="8.3101"
                           zFract="0.38521733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05554"
                           xFract="0.13425729"
                           y3="0.62856"
                           yFract="0.14014341"
                           z3="5.32793"
                           zFract="0.24711418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35794"
                           xFract="0.13535163"
                           y3="2.88583"
                           yFract="0.64342314"
                           z3="5.51031"
                           zFract="0.24818534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66674"
                           xFract="0.63895153"
                           y3="0.6297"
                           yFract="0.14039758"
                           z3="5.48533"
                           zFract="0.24699897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94657"
                           xFract="0.63998054"
                           y3="2.84827"
                           yFract="0.63504878"
                           z3="5.71229"
                           zFract="0.25030182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24069"
                           xFract="0.27612075"
                           y3="1.41425"
                           yFract="0.31532044"
                           z3="7.44164"
                           zFract="0.34204279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55996"
                           xFract="0.29057433"
                           y3="3.5806"
                           yFract="0.7983287"
                           z3="7.8127"
                           zFract="0.3521133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82431"
                           xFract="0.78365604"
                           y3="1.3418"
                           yFract="0.29916702"
                           z3="7.8423"
                           zFract="0.35359967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10171"
                           xFract="0.78189851"
                           y3="3.58123"
                           yFract="0.79846916"
                           z3="7.97388"
                           zFract="0.35237757"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68393"
                           xFract="0.64770218"
                           y3="2.32156"
                           yFract="0.5176138"
                           z3="9.90451"
                           zFract="0.44960079"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36802"
                           xFract="0.95612077"
                           y3="4.21684"
                           yFract="0.94018443"
                           z3="8.83329"
                           zFract="0.38818291"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25082"
                           xFract="0.42792433"
                           y3="0.06505"
                           yFract="0.01450351"
                           z3="8.29472"
                           zFract="0.38448924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05504"
                           xFract="0.1340851"
                           y3="0.62924"
                           yFract="0.14029502"
                           z3="5.33789"
                           zFract="0.2475841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35913"
                           xFract="0.13451438"
                           y3="2.89544"
                           yFract="0.64556578"
                           z3="5.51087"
                           zFract="0.24819226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66634"
                           xFract="0.63874759"
                           y3="0.63084"
                           yFract="0.14065176"
                           z3="5.49546"
                           zFract="0.24747585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94548"
                           xFract="0.63981979"
                           y3="2.84782"
                           yFract="0.63494845"
                           z3="5.71987"
                           zFract="0.25066311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24399"
                           xFract="0.27618565"
                           y3="1.41941"
                           yFract="0.31647091"
                           z3="7.43712"
                           zFract="0.34181153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56111"
                           xFract="0.29039572"
                           y3="3.58421"
                           yFract="0.79913358"
                           z3="7.81354"
                           zFract="0.35214356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82391"
                           xFract="0.78465713"
                           y3="1.33209"
                           yFract="0.29700209"
                           z3="7.83352"
                           zFract="0.35320307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10097"
                           xFract="0.78173101"
                           y3="3.58145"
                           yFract="0.79851821"
                           z3="7.96758"
                           zFract="0.3520823"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68371"
                           xFract="0.64843597"
                           y3="2.31457"
                           yFract="0.51605531"
                           z3="9.90719"
                           zFract="0.44973946"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36935"
                           xFract="0.95689212"
                           y3="4.21221"
                           yFract="0.93915213"
                           z3="8.84465"
                           zFract="0.38872242"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24371"
                           xFract="0.42666304"
                           y3="0.06403"
                           yFract="0.0142761"
                           z3="8.29688"
                           zFract="0.3846133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05447"
                           xFract="0.13388939"
                           y3="0.63001"
                           yFract="0.1404667"
                           z3="5.34917"
                           zFract="0.2481163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36048"
                           xFract="0.13356702"
                           y3="2.90632"
                           yFract="0.64799158"
                           z3="5.51151"
                           zFract="0.24820037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66589"
                           xFract="0.63851621"
                           y3="0.63214"
                           yFract="0.1409416"
                           z3="5.50694"
                           zFract="0.24801625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94424"
                           xFract="0.63963782"
                           y3="2.8473"
                           yFract="0.63483251"
                           z3="5.72847"
                           zFract="0.25107305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24774"
                           xFract="0.27626092"
                           y3="1.42526"
                           yFract="0.31777522"
                           z3="7.4320"
                           zFract="0.34154953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56241"
                           xFract="0.29019169"
                           y3="3.58831"
                           yFract="0.80004771"
                           z3="7.8145"
                           zFract="0.35217822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82345"
                           xFract="0.78578988"
                           y3="1.32109"
                           yFract="0.29454953"
                           z3="7.82357"
                           zFract="0.35275363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10013"
                           xFract="0.78153974"
                           y3="3.58171"
                           yFract="0.79857618"
                           z3="7.96045"
                           zFract="0.35174811"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68347"
                           xFract="0.6492703"
                           y3="2.30664"
                           yFract="0.51428724"
                           z3="9.91024"
                           zFract="0.4498972"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37086"
                           xFract="0.95776823"
                           y3="4.20695"
                           yFract="0.93797936"
                           z3="8.85752"
                           zFract="0.38933366"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23566"
                           xFract="0.42523557"
                           y3="0.06287"
                           yFract="0.01401746"
                           z3="8.29933"
                           zFract="0.38475399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05731"
                           xFract="0.13390423"
                           y3="0.63482"
                           yFract="0.14153913"
                           z3="5.35125"
                           zFract="0.24819815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36144"
                           xFract="0.13310845"
                           y3="2.91212"
                           yFract="0.64928475"
                           z3="5.51001"
                           zFract="0.24811719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66461"
                           xFract="0.63782339"
                           y3="0.63615"
                           yFract="0.14183567"
                           z3="5.5078"
                           zFract="0.2480538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94327"
                           xFract="0.63941253"
                           y3="2.84764"
                           yFract="0.63490832"
                           z3="5.73137"
                           zFract="0.25121201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25051"
                           xFract="0.27686308"
                           y3="1.42466"
                           yFract="0.31764145"
                           z3="7.43713"
                           zFract="0.34178442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56384"
                           xFract="0.29068917"
                           y3="3.58632"
                           yFract="0.79960402"
                           z3="7.81887"
                           zFract="0.35238347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82306"
                           xFract="0.78611875"
                           y3="1.31745"
                           yFract="0.29373796"
                           z3="7.82352"
                           zFract="0.35275848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09972"
                           xFract="0.78153377"
                           y3="3.58105"
                           yFract="0.79842903"
                           z3="7.96052"
                           zFract="0.35175369"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68361"
                           xFract="0.65003926"
                           y3="2.29996"
                           yFract="0.51279787"
                           z3="9.90216"
                           zFract="0.44952699"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36839"
                           xFract="0.95823696"
                           y3="4.19843"
                           yFract="0.93607975"
                           z3="8.87029"
                           zFract="0.38995712"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22874"
                           xFract="0.42361564"
                           y3="0.06541"
                           yFract="0.01458378"
                           z3="8.30045"
                           zFract="0.38482252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0608"
                           xFract="0.13392035"
                           y3="0.64075"
                           yFract="0.14286128"
                           z3="5.35381"
                           zFract="0.24829887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36263"
                           xFract="0.13254442"
                           y3="2.91927"
                           yFract="0.65087891"
                           z3="5.50816"
                           zFract="0.24801459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66304"
                           xFract="0.6369701"
                           y3="0.6411"
                           yFract="0.14293932"
                           z3="5.50886"
                           zFract="0.24810004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94207"
                           xFract="0.63913277"
                           y3="2.84807"
                           yFract="0.63500419"
                           z3="5.73494"
                           zFract="0.25138308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25392"
                           xFract="0.27760341"
                           y3="1.42393"
                           yFract="0.31747869"
                           z3="7.44345"
                           zFract="0.34207379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5656"
                           xFract="0.29130153"
                           y3="3.58387"
                           yFract="0.79905777"
                           z3="7.82425"
                           zFract="0.35263614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82258"
                           xFract="0.78652573"
                           y3="1.31295"
                           yFract="0.29273464"
                           z3="7.82347"
                           zFract="0.35276502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09921"
                           xFract="0.78152514"
                           y3="3.58024"
                           yFract="0.79824843"
                           z3="7.96061"
                           zFract="0.35176076"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68378"
                           xFract="0.65098728"
                           y3="2.29172"
                           yFract="0.51096069"
                           z3="9.89221"
                           zFract="0.44907112"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36534"
                           xFract="0.95881346"
                           y3="4.18793"
                           yFract="0.93373867"
                           z3="8.88601"
                           zFract="0.39072465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22022"
                           xFract="0.42162085"
                           y3="0.06854"
                           yFract="0.01528164"
                           z3="8.30182"
                           zFract="0.38490647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06356"
                           xFract="0.13384532"
                           y3="0.64623"
                           yFract="0.1440831"
                           z3="5.35213"
                           zFract="0.24820255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3624"
                           xFract="0.13239"
                           y3="2.92026"
                           yFract="0.65109964"
                           z3="5.51233"
                           zFract="0.24821021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66317"
                           xFract="0.63657764"
                           y3="0.64486"
                           yFract="0.14377765"
                           z3="5.50478"
                           zFract="0.24790101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94231"
                           xFract="0.63878046"
                           y3="2.85166"
                           yFract="0.63580462"
                           z3="5.73347"
                           zFract="0.25130708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25464"
                           xFract="0.27716508"
                           y3="1.42913"
                           yFract="0.31863807"
                           z3="7.44629"
                           zFract="0.34219693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55847"
                           xFract="0.29020852"
                           y3="3.5813"
                           yFract="0.79848477"
                           z3="7.83116"
                           zFract="0.35298681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82567"
                           xFract="0.78812823"
                           y3="1.3039"
                           yFract="0.29071686"
                           z3="7.82302"
                           zFract="0.35275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10286"
                           xFract="0.78218525"
                           y3="3.58065"
                           yFract="0.79833984"
                           z3="7.96639"
                           zFract="0.35202207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68306"
                           xFract="0.65140784"
                           y3="2.28668"
                           yFract="0.50983697"
                           z3="9.88932"
                           zFract="0.44894535"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36161"
                           xFract="0.95954393"
                           y3="4.17486"
                           yFract="0.93082459"
                           z3="8.89374"
                           zFract="0.39112171"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21512"
                           xFract="0.42070706"
                           y3="0.06789"
                           yFract="0.01513672"
                           z3="8.30643"
                           zFract="0.38513963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06406"
                           xFract="0.13383092"
                           y3="0.64723"
                           yFract="0.14430606"
                           z3="5.35183"
                           zFract="0.24818529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36236"
                           xFract="0.13236339"
                           y3="2.92043"
                           yFract="0.65113754"
                           z3="5.51308"
                           zFract="0.24824541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66319"
                           xFract="0.63650599"
                           y3="0.64554"
                           yFract="0.14392926"
                           z3="5.50404"
                           zFract="0.24786493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94235"
                           xFract="0.638716"
                           y3="2.85231"
                           yFract="0.63594954"
                           z3="5.73321"
                           zFract="0.25129362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25477"
                           xFract="0.27708582"
                           y3="1.43007"
                           yFract="0.31884766"
                           z3="7.4468"
                           zFract="0.34221903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55718"
                           xFract="0.29001133"
                           y3="3.58083"
                           yFract="0.79837998"
                           z3="7.83241"
                           zFract="0.35305026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82623"
                           xFract="0.78841864"
                           y3="1.30226"
                           yFract="0.29035121"
                           z3="7.82293"
                           zFract="0.35274688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10352"
                           xFract="0.78230508"
                           y3="3.58072"
                           yFract="0.79835545"
                           z3="7.96744"
                           zFract="0.35206956"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68293"
                           xFract="0.65148377"
                           y3="2.28577"
                           yFract="0.50963408"
                           z3="9.88879"
                           zFract="0.44892226"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36093"
                           xFract="0.95967568"
                           y3="4.17249"
                           yFract="0.93029618"
                           z3="8.89515"
                           zFract="0.39119411"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2142"
                           xFract="0.42054253"
                           y3="0.06777"
                           yFract="0.01510996"
                           z3="8.30727"
                           zFract="0.38518209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0651"
                           xFract="0.13375544"
                           y3="0.64972"
                           yFract="0.14486123"
                           z3="5.3504"
                           zFract="0.24811071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.13218343"
                           y3="2.92165"
                           yFract="0.65140955"
                           z3="5.51786"
                           zFract="0.24846941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66468"
                           xFract="0.63654194"
                           y3="0.64781"
                           yFract="0.14443538"
                           z3="5.5014"
                           zFract="0.24773236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94276"
                           xFract="0.63818998"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.7331"
                           zFract="0.25127815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25463"
                           xFract="0.27734196"
                           y3="1.42752"
                           yFract="0.31827911"
                           z3="7.44978"
                           zFract="0.3423642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55783"
                           xFract="0.2905346"
                           y3="3.57725"
                           yFract="0.79758178"
                           z3="7.83823"
                           zFract="0.35332877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83032"
                           xFract="0.78980242"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.82076"
                           zFract="0.35264168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09638"
                           xFract="0.7809869"
                           y3="3.58016"
                           yFract="0.79823059"
                           z3="7.97274"
                           zFract="0.35234099"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68137"
                           xFract="0.65166863"
                           y3="2.28139"
                           yFract="0.50865752"
                           z3="9.89038"
                           zFract="0.44900904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35707"
                           xFract="0.96027995"
                           y3="4.16033"
                           yFract="0.92758499"
                           z3="8.9036"
                           zFract="0.39162397"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21118"
                           xFract="0.4199609"
                           y3="0.06775"
                           yFract="0.0151055"
                           z3="8.30963"
                           zFract="0.38530211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06559"
                           xFract="0.13371689"
                           y3="0.65092"
                           yFract="0.14512878"
                           z3="5.34972"
                           zFract="0.24807523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36203"
                           xFract="0.13209857"
                           y3="2.92224"
                           yFract="0.6515411"
                           z3="5.52014"
                           zFract="0.24857621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66539"
                           xFract="0.63655925"
                           y3="0.64889"
                           yFract="0.14467617"
                           z3="5.50014"
                           zFract="0.2476691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94296"
                           xFract="0.63793988"
                           y3="2.86036"
                           yFract="0.63774436"
                           z3="5.73305"
                           zFract="0.25127087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25456"
                           xFract="0.27746392"
                           y3="1.4263"
                           yFract="0.3180071"
                           z3="7.45119"
                           zFract="0.34243292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55814"
                           xFract="0.29078333"
                           y3="3.57555"
                           yFract="0.79720275"
                           z3="7.84101"
                           zFract="0.35346179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83227"
                           xFract="0.79046262"
                           y3="1.29437"
                           yFract="0.28859206"
                           z3="7.81972"
                           zFract="0.35259128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09297"
                           xFract="0.78035764"
                           y3="3.57989"
                           yFract="0.79817039"
                           z3="7.97527"
                           zFract="0.35247056"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68063"
                           xFract="0.65175658"
                           y3="2.27931"
                           yFract="0.50819376"
                           z3="9.89113"
                           zFract="0.44905002"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35523"
                           xFract="0.96056949"
                           y3="4.15452"
                           yFract="0.9262896"
                           z3="8.90763"
                           zFract="0.391829"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20974"
                           xFract="0.41968472"
                           y3="0.06773"
                           yFract="0.01510105"
                           z3="8.31076"
                           zFract="0.38535958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06574"
                           xFract="0.13370591"
                           y3="0.65128"
                           yFract="0.14520905"
                           z3="5.34951"
                           zFract="0.24806429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36199"
                           xFract="0.13207084"
                           y3="2.92242"
                           yFract="0.65158123"
                           z3="5.52085"
                           zFract="0.2486095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6656"
                           xFract="0.6365632"
                           y3="0.64922"
                           yFract="0.14474975"
                           z3="5.49975"
                           zFract="0.24764956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94302"
                           xFract="0.63786263"
                           y3="2.86116"
                           yFract="0.63792273"
                           z3="5.73303"
                           zFract="0.25126842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25454"
                           xFract="0.27750115"
                           y3="1.42593"
                           yFract="0.3179246"
                           z3="7.45163"
                           zFract="0.34245434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55823"
                           xFract="0.2908596"
                           y3="3.57502"
                           yFract="0.79708458"
                           z3="7.84186"
                           zFract="0.35350249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83287"
                           xFract="0.79066525"
                           y3="1.29359"
                           yFract="0.28841815"
                           z3="7.8194"
                           zFract="0.35257576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09192"
                           xFract="0.78016353"
                           y3="3.57981"
                           yFract="0.79815256"
                           z3="7.97605"
                           zFract="0.3525105"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6804"
                           xFract="0.6517843"
                           y3="2.27866"
                           yFract="0.50804884"
                           z3="9.89137"
                           zFract="0.44906308"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35466"
                           xFract="0.9606581"
                           y3="4.15273"
                           yFract="0.9258905"
                           z3="8.90887"
                           zFract="0.39189209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2093"
                           xFract="0.41959966"
                           y3="0.06773"
                           yFract="0.01510105"
                           z3="8.31111"
                           zFract="0.38537735"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06464"
                           xFract="0.13361875"
                           y3="0.65015"
                           yFract="0.1449571"
                           z3="5.35156"
                           zFract="0.24816601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36203"
                           xFract="0.13185534"
                           y3="2.92443"
                           yFract="0.65202938"
                           z3="5.52344"
                           zFract="0.24872815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6670"
                           xFract="0.63674612"
                           y3="0.65001"
                           yFract="0.14492589"
                           z3="5.50391"
                           zFract="0.24784034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94302"
                           xFract="0.63768938"
                           y3="2.86272"
                           yFract="0.63827055"
                           z3="5.73542"
                           zFract="0.2513785"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25482"
                           xFract="0.27781406"
                           y3="1.4236"
                           yFract="0.31740511"
                           z3="7.44989"
                           zFract="0.34237538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55727"
                           xFract="0.29113047"
                           y3="3.57091"
                           yFract="0.79616822"
                           z3="7.84426"
                           zFract="0.35362529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83208"
                           xFract="0.79068689"
                           y3="1.29202"
                           yFract="0.2880681"
                           z3="7.81977"
                           zFract="0.35259811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08936"
                           xFract="0.78007842"
                           y3="3.57612"
                           yFract="0.79732984"
                           z3="7.97862"
                           zFract="0.35264523"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67904"
                           xFract="0.65183679"
                           y3="2.27582"
                           yFract="0.50741563"
                           z3="9.89198"
                           zFract="0.44910051"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35324"
                           xFract="0.96100108"
                           y3="4.14717"
                           yFract="0.92465085"
                           z3="8.91078"
                           zFract="0.39199553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20782"
                           xFract="0.41940793"
                           y3="0.06688"
                           yFract="0.01491153"
                           z3="8.31529"
                           zFract="0.38558013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06395"
                           xFract="0.1335631"
                           y3="0.64945"
                           yFract="0.14480103"
                           z3="5.35284"
                           zFract="0.24822952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36205"
                           xFract="0.13172038"
                           y3="2.92568"
                           yFract="0.65230808"
                           z3="5.52506"
                           zFract="0.24880238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66788"
                           xFract="0.63686072"
                           y3="0.65051"
                           yFract="0.14503737"
                           z3="5.5065"
                           zFract="0.24795908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94302"
                           xFract="0.63758053"
                           y3="2.8637"
                           yFract="0.63848905"
                           z3="5.73691"
                           zFract="0.25144712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25499"
                           xFract="0.27800907"
                           y3="1.42214"
                           yFract="0.31707959"
                           z3="7.4488"
                           zFract="0.34232594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55667"
                           xFract="0.29129879"
                           y3="3.56835"
                           yFract="0.79559744"
                           z3="7.84576"
                           zFract="0.35370202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83158"
                           xFract="0.79069795"
                           y3="1.29105"
                           yFract="0.28785183"
                           z3="7.8200"
                           zFract="0.35261202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08777"
                           xFract="0.78002647"
                           y3="3.57382"
                           yFract="0.79681703"
                           z3="7.98022"
                           zFract="0.3527291"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6782"
                           xFract="0.65186986"
                           y3="2.27406"
                           yFract="0.50702322"
                           z3="9.89236"
                           zFract="0.44912379"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35236"
                           xFract="0.96121522"
                           y3="4.14371"
                           yFract="0.92387941"
                           z3="8.91197"
                           zFract="0.39205996"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20691"
                           xFract="0.41929087"
                           y3="0.06635"
                           yFract="0.01479336"
                           z3="8.31789"
                           zFract="0.38570623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06258"
                           xFract="0.13345483"
                           y3="0.64804"
                           yFract="0.14448666"
                           z3="5.35539"
                           zFract="0.24835606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3621"
                           xFract="0.13145239"
                           y3="2.92818"
                           yFract="0.65286548"
                           z3="5.52829"
                           zFract="0.24895036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66962"
                           xFract="0.63708716"
                           y3="0.6515"
                           yFract="0.1452581"
                           z3="5.51169"
                           zFract="0.24819712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94301"
                           xFract="0.63736092"
                           y3="2.86566"
                           yFract="0.63892605"
                           z3="5.73989"
                           zFract="0.25158438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25534"
                           xFract="0.27839882"
                           y3="1.41924"
                           yFract="0.31643301"
                           z3="7.44663"
                           zFract="0.34222746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55548"
                           xFract="0.29163736"
                           y3="3.56323"
                           yFract="0.79445589"
                           z3="7.84875"
                           zFract="0.35385498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8306"
                           xFract="0.79072506"
                           y3="1.2891"
                           yFract="0.28741706"
                           z3="7.82047"
                           zFract="0.35264026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08458"
                           xFract="0.77992064"
                           y3="3.56922"
                           yFract="0.79579142"
                           z3="7.98342"
                           zFract="0.35289686"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67651"
                           xFract="0.6519363"
                           y3="2.27052"
                           yFract="0.50623395"
                           z3="9.89313"
                           zFract="0.44917088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35059"
                           xFract="0.96164269"
                           y3="4.13678"
                           yFract="0.9223343"
                           z3="8.91435"
                           zFract="0.39218886"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20507"
                           xFract="0.41905287"
                           y3="0.06529"
                           yFract="0.01455702"
                           z3="8.32311"
                           zFract="0.38595943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06361"
                           xFract="0.13353735"
                           y3="0.64909"
                           yFract="0.14472077"
                           z3="5.35348"
                           zFract="0.24826128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36207"
                           xFract="0.13165428"
                           y3="2.92631"
                           yFract="0.65244854"
                           z3="5.52587"
                           zFract="0.24883947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66831"
                           xFract="0.63691609"
                           y3="0.65076"
                           yFract="0.14509311"
                           z3="5.5078"
                           zFract="0.24801872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94302"
                           xFract="0.63752611"
                           y3="2.86419"
                           yFract="0.6385983"
                           z3="5.73766"
                           zFract="0.25148166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25508"
                           xFract="0.27810755"
                           y3="1.42141"
                           yFract="0.31691683"
                           z3="7.44826"
                           zFract="0.34230144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55637"
                           xFract="0.29138295"
                           y3="3.56707"
                           yFract="0.79531205"
                           z3="7.84651"
                           zFract="0.35374038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83134"
                           xFract="0.79070598"
                           y3="1.29056"
                           yFract="0.28774258"
                           z3="7.82012"
                           zFract="0.35261919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08697"
                           xFract="0.77999953"
                           y3="3.57267"
                           yFract="0.79656063"
                           z3="7.98102"
                           zFract="0.35277105"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67777"
                           xFract="0.65188558"
                           y3="2.27317"
                           yFract="0.50682479"
                           z3="9.89255"
                           zFract="0.44913547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35192"
                           xFract="0.96132341"
                           y3="4.14197"
                           yFract="0.92349146"
                           z3="8.91257"
                           zFract="0.39209243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20645"
                           xFract="0.41923192"
                           y3="0.06608"
                           yFract="0.01473316"
                           z3="8.3192"
                           zFract="0.38576977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0635"
                           xFract="0.13352163"
                           y3="0.64904"
                           yFract="0.14470962"
                           z3="5.35495"
                           zFract="0.24833099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36138"
                           xFract="0.13150089"
                           y3="2.92649"
                           yFract="0.65248867"
                           z3="5.52608"
                           zFract="0.24885106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66882"
                           xFract="0.63693361"
                           y3="0.65149"
                           yFract="0.14525587"
                           z3="5.51065"
                           zFract="0.24815041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94298"
                           xFract="0.63760612"
                           y3="2.8634"
                           yFract="0.63842216"
                           z3="5.73923"
                           zFract="0.25155712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25351"
                           xFract="0.27852704"
                           y3="1.4149"
                           yFract="0.31546536"
                           z3="7.44864"
                           zFract="0.34233476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55431"
                           xFract="0.29125457"
                           y3="3.56464"
                           yFract="0.79477026"
                           z3="7.84967"
                           zFract="0.35389938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82933"
                           xFract="0.79086714"
                           y3="1.28561"
                           yFract="0.28663893"
                           z3="7.82248"
                           zFract="0.35274453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08679"
                           xFract="0.78035678"
                           y3="3.56914"
                           yFract="0.79577358"
                           z3="7.98512"
                           zFract="0.35297077"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67633"
                           xFract="0.6519648"
                           y3="2.26995"
                           yFract="0.50610686"
                           z3="9.89389"
                           zFract="0.44920819"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35076"
                           xFract="0.96157338"
                           y3="4.1377"
                           yFract="0.92253942"
                           z3="8.91224"
                           zFract="0.39208734"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20467"
                           xFract="0.41889668"
                           y3="0.0660"
                           yFract="0.01471533"
                           z3="8.32254"
                           zFract="0.38593252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06347"
                           xFract="0.13351805"
                           y3="0.64902"
                           yFract="0.14470516"
                           z3="5.35543"
                           zFract="0.24835374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36116"
                           xFract="0.13145169"
                           y3="2.92655"
                           yFract="0.65250205"
                           z3="5.52615"
                           zFract="0.24885489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66899"
                           xFract="0.63693982"
                           y3="0.65173"
                           yFract="0.14530938"
                           z3="5.51156"
                           zFract="0.24819242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94297"
                           xFract="0.63763195"
                           y3="2.86315"
                           yFract="0.63836642"
                           z3="5.73974"
                           zFract="0.25158161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25301"
                           xFract="0.2786636"
                           y3="1.4128"
                           yFract="0.31499715"
                           z3="7.44876"
                           zFract="0.34234536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55364"
                           xFract="0.29121167"
                           y3="3.56386"
                           yFract="0.79459635"
                           z3="7.8507"
                           zFract="0.35395118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82868"
                           xFract="0.79091918"
                           y3="1.28401"
                           yFract="0.2862822"
                           z3="7.82324"
                           zFract="0.35278491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08674"
                           xFract="0.78047261"
                           y3="3.56801"
                           yFract="0.79552164"
                           z3="7.98644"
                           zFract="0.35303504"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67586"
                           xFract="0.65198944"
                           y3="2.26891"
                           yFract="0.50587498"
                           z3="9.89432"
                           zFract="0.44923156"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35039"
                           xFract="0.96165511"
                           y3="4.13632"
                           yFract="0.92223174"
                           z3="8.91214"
                           zFract="0.392086"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2041"
                           xFract="0.41878982"
                           y3="0.06597"
                           yFract="0.01470864"
                           z3="8.32362"
                           zFract="0.38598514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06415"
                           xFract="0.13363841"
                           y3="0.64912"
                           yFract="0.14472745"
                           z3="5.35505"
                           zFract="0.24833369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36028"
                           xFract="0.13156811"
                           y3="2.92397"
                           yFract="0.65192682"
                           z3="5.52626"
                           zFract="0.24886693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66849"
                           xFract="0.63689647"
                           y3="0.65125"
                           yFract="0.14520236"
                           z3="5.51113"
                           zFract="0.24817439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94262"
                           xFract="0.63778974"
                           y3="2.86112"
                           yFract="0.63791381"
                           z3="5.74113"
                           zFract="0.25165155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25042"
                           xFract="0.2786149"
                           y3="1.40873"
                           yFract="0.3140897"
                           z3="7.44927"
                           zFract="0.34238368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55406"
                           xFract="0.29174378"
                           y3="3.5598"
                           yFract="0.79369114"
                           z3="7.85266"
                           zFract="0.35404916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8260"
                           xFract="0.79089417"
                           y3="1.27957"
                           yFract="0.28529226"
                           z3="7.82632"
                           zFract="0.35294528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08451"
                           xFract="0.78071897"
                           y3="3.56191"
                           yFract="0.79416158"
                           z3="7.98979"
                           zFract="0.35320962"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67398"
                           xFract="0.65204469"
                           y3="2.26514"
                           yFract="0.50503442"
                           z3="9.8960"
                           zFract="0.44932249"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34933"
                           xFract="0.96172451"
                           y3="4.13385"
                           yFract="0.92168103"
                           z3="8.91351"
                           zFract="0.39215778"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2021"
                           xFract="0.41874856"
                           y3="0.06286"
                           yFract="0.01401523"
                           z3="8.3280"
                           zFract="0.38620262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06484"
                           xFract="0.1337607"
                           y3="0.64922"
                           yFract="0.14474975"
                           z3="5.35467"
                           zFract="0.24831362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35937"
                           xFract="0.13168649"
                           y3="2.92132"
                           yFract="0.65133597"
                           z3="5.52639"
                           zFract="0.24888011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66797"
                           xFract="0.63685147"
                           y3="0.65075"
                           yFract="0.14509088"
                           z3="5.51068"
                           zFract="0.24815551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94226"
                           xFract="0.63795115"
                           y3="2.85904"
                           yFract="0.63745006"
                           z3="5.74255"
                           zFract="0.25172302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24776"
                           xFract="0.27856489"
                           y3="1.40455"
                           yFract="0.31315773"
                           z3="7.44978"
                           zFract="0.34242238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55449"
                           xFract="0.29229004"
                           y3="3.55563"
                           yFract="0.7927614"
                           z3="7.85467"
                           zFract="0.35414966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82324"
                           xFract="0.79086592"
                           y3="1.27502"
                           yFract="0.28427779"
                           z3="7.82948"
                           zFract="0.35310983"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08221"
                           xFract="0.78096956"
                           y3="3.55565"
                           yFract="0.79276586"
                           z3="7.99321"
                           zFract="0.35338796"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67205"
                           xFract="0.65210137"
                           y3="2.26127"
                           yFract="0.50417157"
                           z3="9.89773"
                           zFract="0.44941609"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34824"
                           xFract="0.96179699"
                           y3="4.1313"
                           yFract="0.92111248"
                           z3="8.91491"
                           zFract="0.39223119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20005"
                           xFract="0.41870653"
                           y3="0.05967"
                           yFract="0.01330399"
                           z3="8.3325"
                           zFract="0.38642604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06355"
                           xFract="0.13389669"
                           y3="0.64575"
                           yFract="0.14397608"
                           z3="5.35344"
                           zFract="0.24826514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35944"
                           xFract="0.13190327"
                           y3="2.91949"
                           yFract="0.65092796"
                           z3="5.52818"
                           zFract="0.24896736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6676"
                           xFract="0.63724195"
                           y3="0.64659"
                           yFract="0.14416337"
                           z3="5.50967"
                           zFract="0.2481159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94109"
                           xFract="0.63794819"
                           y3="2.85703"
                           yFract="0.63700191"
                           z3="5.74345"
                           zFract="0.25177219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24564"
                           xFract="0.27858595"
                           y3="1.40067"
                           yFract="0.31229265"
                           z3="7.45163"
                           zFract="0.34252221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55255"
                           xFract="0.29241143"
                           y3="3.55116"
                           yFract="0.79176477"
                           z3="7.85505"
                           zFract="0.35418064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82005"
                           xFract="0.79095"
                           y3="1.26871"
                           yFract="0.28287092"
                           z3="7.83015"
                           zFract="0.35316117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08029"
                           xFract="0.7811137"
                           y3="3.55101"
                           yFract="0.79173132"
                           z3="7.99559"
                           zFract="0.35351347"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67003"
                           xFract="0.65232836"
                           y3="2.25571"
                           yFract="0.50293192"
                           z3="9.90211"
                           zFract="0.44963772"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34729"
                           xFract="0.96195429"
                           y3="4.12823"
                           yFract="0.92042799"
                           z3="8.91665"
                           zFract="0.3923211"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19844"
                           xFract="0.41892503"
                           y3="0.0549"
                           yFract="0.01224048"
                           z3="8.33561"
                           zFract="0.38658528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06253"
                           xFract="0.13400381"
                           y3="0.64301"
                           yFract="0.14336517"
                           z3="5.35247"
                           zFract="0.24822693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3595"
                           xFract="0.13207591"
                           y3="2.91804"
                           yFract="0.65060467"
                           z3="5.5296"
                           zFract="0.24903656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6673"
                           xFract="0.63754602"
                           y3="0.64333"
                           yFract="0.14343652"
                           z3="5.50889"
                           zFract="0.24808544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.63794581"
                           y3="2.85545"
                           yFract="0.63664963"
                           z3="5.74415"
                           zFract="0.25181048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24398"
                           xFract="0.27860265"
                           y3="1.39763"
                           yFract="0.31161485"
                           z3="7.45308"
                           zFract="0.34260044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55102"
                           xFract="0.29250436"
                           y3="3.54766"
                           yFract="0.79098441"
                           z3="7.85534"
                           zFract="0.35420457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81753"
                           xFract="0.79101368"
                           y3="1.26375"
                           yFract="0.28176504"
                           z3="7.83067"
                           zFract="0.35320124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07877"
                           xFract="0.78122522"
                           y3="3.54736"
                           yFract="0.79091752"
                           z3="7.99746"
                           zFract="0.35361212"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66844"
                           xFract="0.6525063"
                           y3="2.25134"
                           yFract="0.50195758"
                           z3="9.90554"
                           zFract="0.44981133"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34655"
                           xFract="0.96207999"
                           y3="4.12581"
                           yFract="0.91988843"
                           z3="8.91801"
                           zFract="0.3923914"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19717"
                           xFract="0.41909599"
                           y3="0.05115"
                           yFract="0.01140438"
                           z3="8.33806"
                           zFract="0.38671073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06101"
                           xFract="0.13409089"
                           y3="0.63958"
                           yFract="0.14260042"
                           z3="5.35297"
                           zFract="0.24826062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35909"
                           xFract="0.13245311"
                           y3="2.91393"
                           yFract="0.6496883"
                           z3="5.53223"
                           zFract="0.24916861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66513"
                           xFract="0.63761294"
                           y3="0.63895"
                           yFract="0.14245996"
                           z3="5.50983"
                           zFract="0.24814333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93934"
                           xFract="0.63821183"
                           y3="2.85161"
                           yFract="0.63579347"
                           z3="5.74457"
                           zFract="0.25183909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2423"
                           xFract="0.27897644"
                           y3="1.39134"
                           yFract="0.31021244"
                           z3="7.45457"
                           zFract="0.34268605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5486"
                           xFract="0.29253406"
                           y3="3.54318"
                           yFract="0.78998555"
                           z3="7.85569"
                           zFract="0.35423554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81504"
                           xFract="0.79088991"
                           y3="1.26053"
                           yFract="0.28104711"
                           z3="7.83112"
                           zFract="0.35323502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0762"
                           xFract="0.78112596"
                           y3="3.54378"
                           yFract="0.79011933"
                           z3="7.99889"
                           zFract="0.35369294"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66692"
                           xFract="0.65316758"
                           y3="2.24274"
                           yFract="0.50004013"
                           z3="9.90662"
                           zFract="0.449881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34507"
                           xFract="0.9623092"
                           y3="4.12117"
                           yFract="0.9188539"
                           z3="8.91981"
                           zFract="0.39248829"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19567"
                           xFract="0.41941462"
                           y3="0.04567"
                           yFract="0.01018256"
                           z3="8.33785"
                           zFract="0.38671431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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="1.05898"
                           xFract="0.13420932"
                           y3="0.63498"
                           yFract="0.14157481"
                           z3="5.35364"
                           zFract="0.24830575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35853"
                           xFract="0.13295791"
                           y3="2.90841"
                           yFract="0.64845757"
                           z3="5.53578"
                           zFract="0.24934683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66222"
                           xFract="0.6377034"
                           y3="0.63307"
                           yFract="0.14114895"
                           z3="5.51109"
                           zFract="0.24822096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93823"
                           xFract="0.63857031"
                           y3="2.84645"
                           yFract="0.634643"
                           z3="5.74512"
                           zFract="0.25187685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24005"
                           xFract="0.27947882"
                           y3="1.3829"
                           yFract="0.30833066"
                           z3="7.45656"
                           zFract="0.34280046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54534"
                           xFract="0.29257129"
                           y3="3.53717"
                           yFract="0.78864557"
                           z3="7.85617"
                           zFract="0.35427761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81169"
                           xFract="0.79072316"
                           y3="1.2562"
                           yFract="0.28008169"
                           z3="7.83172"
                           zFract="0.35328021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07274"
                           xFract="0.78099126"
                           y3="3.53897"
                           yFract="0.78904689"
                           z3="8.00081"
                           zFract="0.35380148"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66487"
                           xFract="0.65405291"
                           y3="2.2312"
                           yFract="0.49746718"
                           z3="9.90807"
                           zFract="0.44997455"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34309"
                           xFract="0.96261832"
                           y3="4.11494"
                           yFract="0.91746486"
                           z3="8.92223"
                           zFract="0.39261851"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19365"
                           xFract="0.4198404"
                           y3="0.03832"
                           yFract="0.00854381"
                           z3="8.33757"
                           zFract="0.38671921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.05734"
                           xFract="0.13418324"
                           y3="0.63236"
                           yFract="0.14099065"
                           z3="5.35471"
                           zFract="0.2483653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35699"
                           xFract="0.13320439"
                           y3="2.90351"
                           yFract="0.64736506"
                           z3="5.53652"
                           zFract="0.24939435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66073"
                           xFract="0.63775075"
                           y3="0.63005"
                           yFract="0.14047562"
                           z3="5.51179"
                           zFract="0.24826331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93776"
                           xFract="0.63897701"
                           y3="2.84197"
                           yFract="0.63364414"
                           z3="5.74491"
                           zFract="0.25187578"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23789"
                           xFract="0.27937109"
                           y3="1.38011"
                           yFract="0.3077086"
                           z3="7.45591"
                           zFract="0.34278071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54141"
                           xFract="0.2923024"
                           y3="3.53275"
                           yFract="0.78766008"
                           z3="7.85647"
                           zFract="0.35431048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81073"
                           xFract="0.79083299"
                           y3="1.25354"
                           yFract="0.27948862"
                           z3="7.83092"
                           zFract="0.3532497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07264"
                           xFract="0.78154722"
                           y3="3.53379"
                           yFract="0.78789196"
                           z3="8.00145"
                           zFract="0.3538406"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66403"
                           xFract="0.65470016"
                           y3="2.22391"
                           yFract="0.49584181"
                           z3="9.90772"
                           zFract="0.44997265"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34087"
                           xFract="0.96279886"
                           y3="4.10945"
                           yFract="0.91624081"
                           z3="8.92273"
                           zFract="0.39265766"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19148"
                           xFract="0.42022608"
                           y3="0.03107"
                           yFract="0.00692735"
                           z3="8.33808"
                           zFract="0.38676162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <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="1.05673"
                           xFract="0.13417415"
                           y3="0.63138"
                           yFract="0.14077215"
                           z3="5.35511"
                           zFract="0.24838756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35642"
                           xFract="0.13329854"
                           y3="2.90167"
                           yFract="0.64695482"
                           z3="5.5368"
                           zFract="0.24941227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66018"
                           xFract="0.63777103"
                           y3="0.62891"
                           yFract="0.14022144"
                           z3="5.51206"
                           zFract="0.24827953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93758"
                           xFract="0.63912768"
                           y3="2.8403"
                           yFract="0.6332718"
                           z3="5.74484"
                           zFract="0.25187579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23708"
                           xFract="0.27933"
                           y3="1.37907"
                           yFract="0.30747672"
                           z3="7.45567"
                           zFract="0.34277347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53994"
                           xFract="0.29220146"
                           y3="3.5311"
                           yFract="0.7872922"
                           z3="7.85658"
                           zFract="0.35432266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81037"
                           xFract="0.79087334"
                           y3="1.25255"
                           yFract="0.27926789"
                           z3="7.83062"
                           zFract="0.35323825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0726"
                           xFract="0.78175495"
                           y3="3.53185"
                           yFract="0.78745942"
                           z3="8.00169"
                           zFract="0.35385527"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66371"
                           xFract="0.6549415"
                           y3="2.22118"
                           yFract="0.49523313"
                           z3="9.90758"
                           zFract="0.44997153"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34004"
                           xFract="0.96286719"
                           y3="4.10739"
                           yFract="0.91578152"
                           z3="8.92292"
                           zFract="0.39267246"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19066"
                           xFract="0.42036963"
                           y3="0.02835"
                           yFract="0.0063209"
                           z3="8.33828"
                           zFract="0.38677796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="1.05511"
                           xFract="0.13423968"
                           y3="0.62797"
                           yFract="0.14001186"
                           z3="5.35533"
                           zFract="0.2484083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3543"
                           xFract="0.13327407"
                           y3="2.8982"
                           yFract="0.64618115"
                           z3="5.53421"
                           zFract="0.24930206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65967"
                           xFract="0.63795675"
                           y3="0.62635"
                           yFract="0.13965067"
                           z3="5.51196"
                           zFract="0.24828056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63932858"
                           y3="2.83635"
                           yFract="0.63239111"
                           z3="5.7441"
                           zFract="0.25185105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23494"
                           xFract="0.27950824"
                           y3="1.37374"
                           yFract="0.30628835"
                           z3="7.45656"
                           zFract="0.34283051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53802"
                           xFract="0.29230339"
                           y3="3.52684"
                           yFract="0.78634239"
                           z3="7.85637"
                           zFract="0.35432542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80994"
                           xFract="0.79122002"
                           y3="1.24868"
                           yFract="0.27840504"
                           z3="7.82874"
                           zFract="0.35315731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07157"
                           xFract="0.78210558"
                           y3="3.5269"
                           yFract="0.78635577"
                           z3="8.00104"
                           zFract="0.35383586"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66328"
                           xFract="0.65548364"
                           y3="2.21555"
                           yFract="0.49397786"
                           z3="9.90699"
                           zFract="0.44995436"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33703"
                           xFract="0.96292054"
                           y3="4.10167"
                           yFract="0.91450619"
                           z3="8.9230"
                           zFract="0.39269447"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18798"
                           xFract="0.42057342"
                           y3="0.02185"
                           yFract="0.00487166"
                           z3="8.33693"
                           zFract="0.3867329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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="1.0536"
                           xFract="0.13429871"
                           y3="0.62481"
                           yFract="0.13930731"
                           z3="5.35554"
                           zFract="0.24842784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35234"
                           xFract="0.13325055"
                           y3="2.8950"
                           yFract="0.64546768"
                           z3="5.53182"
                           zFract="0.24920037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6592"
                           xFract="0.63812911"
                           y3="0.62398"
                           yFract="0.13912225"
                           z3="5.51187"
                           zFract="0.24828163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93521"
                           xFract="0.63951356"
                           y3="2.8327"
                           yFract="0.6315773"
                           z3="5.74341"
                           zFract="0.2518279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23297"
                           xFract="0.2796738"
                           y3="1.36882"
                           yFract="0.30519139"
                           z3="7.45738"
                           zFract="0.34288307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53624"
                           xFract="0.29239685"
                           y3="3.5229"
                           yFract="0.78546393"
                           z3="7.85618"
                           zFract="0.35432817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80955"
                           xFract="0.79154222"
                           y3="1.2451"
                           yFract="0.27760684"
                           z3="7.82699"
                           zFract="0.3530819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07062"
                           xFract="0.78243169"
                           y3="3.52231"
                           yFract="0.78533239"
                           z3="8.00044"
                           zFract="0.35381798"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66288"
                           xFract="0.65598495"
                           y3="2.21034"
                           yFract="0.49281625"
                           z3="9.90645"
                           zFract="0.44993875"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33425"
                           xFract="0.9629695"
                           y3="4.09639"
                           yFract="0.91332896"
                           z3="8.92307"
                           zFract="0.39271461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1855"
                           xFract="0.42076145"
                           y3="0.01584"
                           yFract="0.00353168"
                           z3="8.33568"
                           zFract="0.38669116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.05403"
                           xFract="0.13475279"
                           y3="0.62147"
                           yFract="0.13856262"
                           z3="5.35411"
                           zFract="0.24836475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35127"
                           xFract="0.1332236"
                           y3="2.89338"
                           yFract="0.64510649"
                           z3="5.53076"
                           zFract="0.24915619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65833"
                           xFract="0.63811973"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.51054"
                           zFract="0.24822382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93305"
                           xFract="0.63907154"
                           y3="2.83292"
                           yFract="0.63162636"
                           z3="5.74308"
                           zFract="0.25181821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2338"
                           xFract="0.28018411"
                           y3="1.36567"
                           yFract="0.30448907"
                           z3="7.45727"
                           zFract="0.34288075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53632"
                           xFract="0.2928499"
                           y3="3.51896"
                           yFract="0.78458547"
                           z3="7.85473"
                           zFract="0.35426616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80805"
                           xFract="0.7917198"
                           y3="1.24089"
                           yFract="0.27666818"
                           z3="7.8262"
                           zFract="0.35305602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06824"
                           xFract="0.78228588"
                           y3="3.51948"
                           yFract="0.78470141"
                           z3="7.99771"
                           zFract="0.35370085"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6629"
                           xFract="0.6561754"
                           y3="2.20866"
                           yFract="0.49244167"
                           z3="9.90523"
                           zFract="0.44988398"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33308"
                           xFract="0.96307649"
                           y3="4.09339"
                           yFract="0.91266008"
                           z3="8.92246"
                           zFract="0.39269423"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18393"
                           xFract="0.42075779"
                           y3="0.01314"
                           yFract="0.00292969"
                           z3="8.33378"
                           zFract="0.38661061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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="1.05421"
                           xFract="0.13494974"
                           y3="0.62001"
                           yFract="0.1382371"
                           z3="5.35348"
                           zFract="0.24833697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35081"
                           xFract="0.13321353"
                           y3="2.89267"
                           yFract="0.64494818"
                           z3="5.53029"
                           zFract="0.24913654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65795"
                           xFract="0.63811623"
                           y3="0.62192"
                           yFract="0.13866296"
                           z3="5.50996"
                           zFract="0.24819862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93211"
                           xFract="0.63887981"
                           y3="2.83301"
                           yFract="0.63164642"
                           z3="5.74294"
                           zFract="0.25181417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23417"
                           xFract="0.28040891"
                           y3="1.36429"
                           yFract="0.30418138"
                           z3="7.45722"
                           zFract="0.34287963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53635"
                           xFract="0.29304673"
                           y3="3.51724"
                           yFract="0.78420198"
                           z3="7.85409"
                           zFract="0.35423877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80739"
                           xFract="0.79179656"
                           y3="1.23905"
                           yFract="0.27625794"
                           z3="7.82585"
                           zFract="0.35304449"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06719"
                           xFract="0.7822206"
                           y3="3.51824"
                           yFract="0.78442494"
                           z3="7.99651"
                           zFract="0.35364937"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66291"
                           xFract="0.65625952"
                           y3="2.20792"
                           yFract="0.49227668"
                           z3="9.9047"
                           zFract="0.4498602"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33257"
                           xFract="0.96312338"
                           y3="4.09208"
                           yFract="0.91236801"
                           z3="8.92219"
                           zFract="0.39268516"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18324"
                           xFract="0.42075655"
                           y3="0.01195"
                           yFract="0.00266437"
                           z3="8.33295"
                           zFract="0.38657546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <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="1.05425"
                           xFract="0.13510852"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.35224"
                           zFract="0.24828066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34922"
                           xFract="0.13310049"
                           y3="2.89092"
                           yFract="0.64455801"
                           z3="5.5307"
                           zFract="0.24916338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65766"
                           xFract="0.63816456"
                           y3="0.62098"
                           yFract="0.13845337"
                           z3="5.50812"
                           zFract="0.24811427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93103"
                           xFract="0.63878319"
                           y3="2.8320"
                           yFract="0.63142123"
                           z3="5.74196"
                           zFract="0.25177276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23477"
                           xFract="0.28066485"
                           y3="1.36303"
                           yFract="0.30390045"
                           z3="7.45467"
                           zFract="0.34275977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5340"
                           xFract="0.29297113"
                           y3="3.51383"
                           yFract="0.78344169"
                           z3="7.85246"
                           zFract="0.35417439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80634"
                           xFract="0.7922555"
                           y3="1.23309"
                           yFract="0.2749291"
                           z3="7.82528"
                           zFract="0.3530306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0669"
                           xFract="0.78249994"
                           y3="3.51522"
                           yFract="0.78375161"
                           z3="7.99333"
                           zFract="0.35350532"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66286"
                           xFract="0.6562654"
                           y3="2.20778"
                           yFract="0.49224547"
                           z3="9.90261"
                           zFract="0.44976203"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33195"
                           xFract="0.9633989"
                           y3="4.08852"
                           yFract="0.91157427"
                           z3="8.91924"
                           zFract="0.3925538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18169"
                           xFract="0.42072677"
                           y3="0.00952"
                           yFract="0.00212257"
                           z3="8.33121"
                           zFract="0.38650195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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"/>
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                     <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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="1.05425"
                           xFract="0.13511629"
                           y3="0.61858"
                           yFract="0.13791827"
                           z3="5.35218"
                           zFract="0.24827795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.13309584"
                           y3="2.89084"
                           yFract="0.64454017"
                           z3="5.53072"
                           zFract="0.24916466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65764"
                           xFract="0.63816514"
                           y3="0.62094"
                           yFract="0.13844446"
                           z3="5.50804"
                           zFract="0.24811063"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93098"
                           xFract="0.63877797"
                           y3="2.83196"
                           yFract="0.63141231"
                           z3="5.74191"
                           zFract="0.25177062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2348"
                           xFract="0.28067731"
                           y3="1.36297"
                           yFract="0.30388708"
                           z3="7.45455"
                           zFract="0.34275413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53388"
                           xFract="0.2929657"
                           y3="3.51367"
                           yFract="0.78340602"
                           z3="7.85239"
                           zFract="0.3541717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80629"
                           xFract="0.79227693"
                           y3="1.23281"
                           yFract="0.27486667"
                           z3="7.82525"
                           zFract="0.3530298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06688"
                           xFract="0.78251273"
                           y3="3.51507"
                           yFract="0.78371816"
                           z3="7.99318"
                           zFract="0.35349855"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66285"
                           xFract="0.65626347"
                           y3="2.20778"
                           yFract="0.49224547"
                           z3="9.90251"
                           zFract="0.44975734"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33192"
                           xFract="0.96341198"
                           y3="4.08835"
                           yFract="0.91153637"
                           z3="8.9191"
                           zFract="0.39254757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18161"
                           xFract="0.42072353"
                           y3="0.00941"
                           yFract="0.00209805"
                           z3="8.33113"
                           zFract="0.38649859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="1.05337"
                           xFract="0.1348662"
                           y3="0.6193"
                           yFract="0.1380788"
                           z3="5.35192"
                           zFract="0.24826702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34821"
                           xFract="0.13294188"
                           y3="2.89059"
                           yFract="0.64448443"
                           z3="5.53058"
                           zFract="0.24916119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65817"
                           xFract="0.63830426"
                           y3="0.62061"
                           yFract="0.13837088"
                           z3="5.50694"
                           zFract="0.24805778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93141"
                           xFract="0.63911987"
                           y3="2.82963"
                           yFract="0.63089282"
                           z3="5.7411"
                           zFract="0.25173508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23391"
                           xFract="0.28074736"
                           y3="1.36079"
                           yFract="0.30340102"
                           z3="7.45257"
                           zFract="0.34266698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53405"
                           xFract="0.29319404"
                           y3="3.51191"
                           yFract="0.78301361"
                           z3="7.85128"
                           zFract="0.35412182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80641"
                           xFract="0.79250004"
                           y3="1.23101"
                           yFract="0.27446534"
                           z3="7.82495"
                           zFract="0.35301831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06577"
                           xFract="0.78254248"
                           y3="3.51287"
                           yFract="0.78322765"
                           z3="7.99146"
                           zFract="0.35342433"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66286"
                           xFract="0.65620987"
                           y3="2.20828"
                           yFract="0.49235695"
                           z3="9.90008"
                           zFract="0.44964191"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33118"
                           xFract="0.96354102"
                           y3="4.0859"
                           yFract="0.91099012"
                           z3="8.91686"
                           zFract="0.39244819"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18089"
                           xFract="0.42065319"
                           y3="0.00879"
                           yFract="0.00195981"
                           z3="8.32869"
                           zFract="0.38638666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="1.05311"
                           xFract="0.13479261"
                           y3="0.61951"
                           yFract="0.13812562"
                           z3="5.35184"
                           zFract="0.24826365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34793"
                           xFract="0.13289663"
                           y3="2.89051"
                           yFract="0.64446659"
                           z3="5.53053"
                           zFract="0.24915977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65833"
                           xFract="0.63834629"
                           y3="0.62051"
                           yFract="0.13834858"
                           z3="5.50661"
                           zFract="0.24804193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93154"
                           xFract="0.63922164"
                           y3="2.82894"
                           yFract="0.63073898"
                           z3="5.74086"
                           zFract="0.25172454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23364"
                           xFract="0.28076735"
                           y3="1.36014"
                           yFract="0.3032561"
                           z3="7.45198"
                           zFract="0.34264103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53409"
                           xFract="0.29325952"
                           y3="3.51139"
                           yFract="0.78289767"
                           z3="7.85095"
                           zFract="0.35410701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80644"
                           xFract="0.79256581"
                           y3="1.23047"
                           yFract="0.27434495"
                           z3="7.82486"
                           zFract="0.35301488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06544"
                           xFract="0.78255198"
                           y3="3.51221"
                           yFract="0.7830805"
                           z3="7.99095"
                           zFract="0.35340234"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66286"
                           xFract="0.65619321"
                           y3="2.20843"
                           yFract="0.49239039"
                           z3="9.89935"
                           zFract="0.44960724"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33096"
                           xFract="0.96357956"
                           y3="4.08517"
                           yFract="0.91082736"
                           z3="8.9162"
                           zFract="0.39241892"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18067"
                           xFract="0.42063065"
                           y3="0.00861"
                           yFract="0.00191968"
                           z3="8.32797"
                           zFract="0.38635365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <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="1.05278"
                           xFract="0.1347799"
                           y3="0.61905"
                           yFract="0.13802306"
                           z3="5.35138"
                           zFract="0.24824368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34873"
                           xFract="0.132968"
                           y3="2.89126"
                           yFract="0.64463381"
                           z3="5.52975"
                           zFract="0.24911944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65781"
                           xFract="0.63829019"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.50658"
                           zFract="0.24804268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93112"
                           xFract="0.63919819"
                           y3="2.82842"
                           yFract="0.63062304"
                           z3="5.7400"
                           zFract="0.25168607"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23327"
                           xFract="0.2807247"
                           y3="1.35988"
                           yFract="0.30319813"
                           z3="7.45045"
                           zFract="0.34257039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53452"
                           xFract="0.29345483"
                           y3="3.51038"
                           yFract="0.78267248"
                           z3="7.84966"
                           zFract="0.35404663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80644"
                           xFract="0.7926169"
                           y3="1.23001"
                           yFract="0.27424238"
                           z3="7.82388"
                           zFract="0.35296944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06515"
                           xFract="0.7825992"
                           y3="3.51128"
                           yFract="0.78287314"
                           z3="7.99038"
                           zFract="0.35337786"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66278"
                           xFract="0.65616997"
                           y3="2.2085"
                           yFract="0.492406"
                           z3="9.89888"
                           zFract="0.44958519"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33029"
                           xFract="0.96360219"
                           y3="4.0838"
                           yFract="0.9105219"
                           z3="8.9149"
                           zFract="0.39236185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18063"
                           xFract="0.42067844"
                           y3="0.00811"
                           yFract="0.0018082"
                           z3="8.32654"
                           zFract="0.38628717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 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="19">-0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -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="19">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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="19">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -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">-30.21952936</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.20016462</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-30.21307444</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6720</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3394930E-04</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="1.05278"
                        xFract="0.1347799"
                        y3="0.61905"
                        yFract="0.13802306"
                        z3="5.35138"
                        zFract="0.24824368"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34873"
                        xFract="0.132968"
                        y3="2.89126"
                        yFract="0.64463381"
                        z3="5.52975"
                        zFract="0.24911944"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65781"
                        xFract="0.63829019"
                        y3="0.62011"
                        yFract="0.1382594"
                        z3="5.50658"
                        zFract="0.24804268"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93112"
                        xFract="0.63919819"
                        y3="2.82842"
                        yFract="0.63062304"
                        z3="5.7400"
                        zFract="0.25168607"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23327"
                        xFract="0.2807247"
                        y3="1.35988"
                        yFract="0.30319813"
                        z3="7.45045"
                        zFract="0.34257039"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53452"
                        xFract="0.29345483"
                        y3="3.51038"
                        yFract="0.78267248"
                        z3="7.84966"
                        zFract="0.35404663"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80644"
                        xFract="0.7926169"
                        y3="1.23001"
                        yFract="0.27424238"
                        z3="7.82388"
                        zFract="0.35296944"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06515"
                        xFract="0.7825992"
                        y3="3.51128"
                        yFract="0.78287314"
                        z3="7.99038"
                        zFract="0.35337786"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.66278"
                        xFract="0.65616997"
                        y3="2.2085"
                        yFract="0.492406"
                        z3="9.89888"
                        zFract="0.44958519"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.33029"
                        xFract="0.96360219"
                        y3="4.0838"
                        yFract="0.9105219"
                        z3="8.9149"
                        zFract="0.39236185"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.18063"
                        xFract="0.42067844"
                        y3="0.00811"
                        yFract="0.0018082"
                        z3="8.32654"
                        zFract="0.38628717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" 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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
