<?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">2025-08-20T16:10:02.000</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="1.05485362"
                        xFract="0.13778609"
                        y3="0.595592"
                        yFract="0.13279288"
                        z3="5.40814915"
                        zFract="0.25095352"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36340728"
                        xFract="0.1405701"
                        y3="2.84836014"
                        yFract="0.63506888"
                        z3="5.49213436"
                        zFract="0.24737517"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64258867"
                        xFract="0.63620343"
                        y3="0.6124029"
                        yFract="0.13654103"
                        z3="5.54112881"
                        zFract="0.24972844"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91857473"
                        xFract="0.63466944"
                        y3="2.84735883"
                        yFract="0.63484563"
                        z3="5.64979244"
                        zFract="0.24743739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23639416"
                        xFract="0.29421304"
                        y3="1.24386981"
                        yFract="0.27733256"
                        z3="7.61061589"
                        zFract="0.35030688"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51410851"
                        xFract="0.28923948"
                        y3="3.51280398"
                        yFract="0.78321293"
                        z3="7.72786548"
                        zFract="0.34835892"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79453651"
                        xFract="0.78881548"
                        y3="1.2435171"
                        yFract="0.27725392"
                        z3="7.77056598"
                        zFract="0.3504675"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10543798"
                        xFract="0.78947993"
                        y3="3.51945658"
                        yFract="0.78469619"
                        z3="7.79135178"
                        zFract="0.34386385"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.37853464"
                        xFract="0.42386837"
                        y3="2.06461349"
                        yFract="0.46032514"
                        z3="9.82651749"
                        zFract="0.45011934"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="6.05672792"
                        xFract="0.94819869"
                        y3="2.00556805"
                        yFract="0.4471604"
                        z3="9.78990585"
                        zFract="0.44076377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.45672792"
                        xFract="0.96341626"
                        y3="4.30556804"
                        yFract="0.95996719"
                        z3="8.68990584"
                        zFract="0.38101825"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.85672791"
                        xFract="0.46076069"
                        y3="4.30556804"
                        yFract="0.95996719"
                        z3="8.78990584"
                        zFract="0.39323554"/>
               </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 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 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu16">
                  <atomArray count="2 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</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="1.05485364"
                        xFract="0.13778609"
                        y3="0.59559202"
                        yFract="0.13279288"
                        z3="5.40814909"
                        zFract="0.25095352"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36340731"
                        xFract="0.1405701"
                        y3="2.84836015"
                        yFract="0.63506888"
                        z3="5.49213428"
                        zFract="0.24737517"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64258864"
                        xFract="0.63620343"
                        y3="0.61240288"
                        yFract="0.13654103"
                        z3="5.54112876"
                        zFract="0.24972844"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91857473"
                        xFract="0.63466944"
                        y3="2.84735882"
                        yFract="0.63484563"
                        z3="5.64979246"
                        zFract="0.24743739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23639414"
                        xFract="0.29421304"
                        y3="1.24386982"
                        yFract="0.27733256"
                        z3="7.61061589"
                        zFract="0.35030688"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51410855"
                        xFract="0.28923949"
                        y3="3.512804"
                        yFract="0.78321293"
                        z3="7.7278654"
                        zFract="0.34835892"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79453651"
                        xFract="0.78881548"
                        y3="1.24351712"
                        yFract="0.27725392"
                        z3="7.77056603"
                        zFract="0.3504675"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10543799"
                        xFract="0.78947993"
                        y3="3.51945659"
                        yFract="0.78469619"
                        z3="7.79135186"
                        zFract="0.34386385"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.37853465"
                        xFract="0.42386837"
                        y3="2.0646135"
                        yFract="0.46032514"
                        z3="9.82651749"
                        zFract="0.45011934"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="6.05672793"
                        xFract="0.94819869"
                        y3="2.00556804"
                        yFract="0.4471604"
                        z3="9.78990581"
                        zFract="0.44076377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.45672793"
                        xFract="0.96341626"
                        y3="4.30556803"
                        yFract="0.95996719"
                        z3="8.6899058"
                        zFract="0.38101825"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.85672793"
                        xFract="0.46076069"
                        y3="4.30556803"
                        yFract="0.95996719"
                        z3="8.7899058"
                        zFract="0.39323554"/>
               </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 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 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu16">
                  <atomArray count="2 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">192.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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="1.05485"
                           xFract="0.13778561"
                           y3="0.59559"
                           yFract="0.13279243"
                           z3="5.40815"
                           zFract="0.25095357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36341"
                           xFract="0.14057064"
                           y3="2.84836"
                           yFract="0.63506885"
                           z3="5.49213"
                           zFract="0.24737496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64259"
                           xFract="0.63620401"
                           y3="0.6124"
                           yFract="0.13654038"
                           z3="5.54113"
                           zFract="0.2497285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91857"
                           xFract="0.6346684"
                           y3="2.84736"
                           yFract="0.63484589"
                           z3="5.64979"
                           zFract="0.24743729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23639"
                           xFract="0.29421221"
                           y3="1.24387"
                           yFract="0.2773326"
                           z3="7.61062"
                           zFract="0.35030709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51411"
                           xFract="0.28924021"
                           y3="3.5128"
                           yFract="0.78321204"
                           z3="7.72787"
                           zFract="0.34835914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79454"
                           xFract="0.78881583"
                           y3="1.24352"
                           yFract="0.27725457"
                           z3="7.77057"
                           zFract="0.35046767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10544"
                           xFract="0.78947994"
                           y3="3.51946"
                           yFract="0.78469695"
                           z3="7.79135"
                           zFract="0.34386375"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37853"
                           xFract="0.42386786"
                           y3="2.06461"
                           yFract="0.46032436"
                           z3="9.82652"
                           zFract="0.45011948"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.05673"
                           xFract="0.94819888"
                           y3="2.00557"
                           yFract="0.44716083"
                           z3="9.78991"
                           zFract="0.44076396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45673"
                           xFract="0.96341644"
                           y3="4.30557"
                           yFract="0.95996763"
                           z3="8.68991"
                           zFract="0.38101844"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85673"
                           xFract="0.46076088"
                           y3="4.30557"
                           yFract="0.95996763"
                           z3="8.78991"
                           zFract="0.39323573"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05522"
                           xFract="0.13762613"
                           y3="0.59767"
                           yFract="0.13325619"
                           z3="5.40433"
                           zFract="0.25076892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36257"
                           xFract="0.14059705"
                           y3="2.84666"
                           yFract="0.63468982"
                           z3="5.49313"
                           zFract="0.24742737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64254"
                           xFract="0.63603441"
                           y3="0.61384"
                           yFract="0.13686144"
                           z3="5.53803"
                           zFract="0.24958007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91947"
                           xFract="0.6350101"
                           y3="2.84585"
                           yFract="0.63450922"
                           z3="5.6508"
                           zFract="0.24748483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23846"
                           xFract="0.29479788"
                           y3="1.2422"
                           yFract="0.27696026"
                           z3="7.60171"
                           zFract="0.3498838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52129"
                           xFract="0.29076936"
                           y3="3.51153"
                           yFract="0.78292888"
                           z3="7.72479"
                           zFract="0.34819532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79362"
                           xFract="0.78777724"
                           y3="1.25127"
                           yFract="0.2789825"
                           z3="7.76036"
                           zFract="0.34997599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10373"
                           xFract="0.78891389"
                           y3="3.52158"
                           yFract="0.78516963"
                           z3="7.79241"
                           zFract="0.34391513"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39048"
                           xFract="0.42612483"
                           y3="2.06509"
                           yFract="0.46043138"
                           z3="9.83946"
                           zFract="0.45069431"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.04295"
                           xFract="0.94533378"
                           y3="2.00738"
                           yFract="0.44756439"
                           z3="9.80831"
                           zFract="0.44166825"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45182"
                           xFract="0.9631469"
                           y3="4.29945"
                           yFract="0.95860311"
                           z3="8.6932"
                           zFract="0.38119795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85639"
                           xFract="0.46104943"
                           y3="4.30238"
                           yFract="0.95925639"
                           z3="8.78233"
                           zFract="0.39288464"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05631"
                           xFract="0.13714383"
                           y3="0.60391"
                           yFract="0.13464746"
                           z3="5.39286"
                           zFract="0.25021455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36007"
                           xFract="0.14068014"
                           y3="2.84156"
                           yFract="0.63355273"
                           z3="5.49612"
                           zFract="0.24758408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64241"
                           xFract="0.63552949"
                           y3="0.61816"
                           yFract="0.13782463"
                           z3="5.52875"
                           zFract="0.24913568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92217"
                           xFract="0.63603297"
                           y3="2.84134"
                           yFract="0.63350367"
                           z3="5.65381"
                           zFract="0.24762649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24465"
                           xFract="0.29655212"
                           y3="1.23718"
                           yFract="0.275841"
                           z3="7.57501"
                           zFract="0.34861543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54283"
                           xFract="0.29535904"
                           y3="3.5077"
                           yFract="0.78207495"
                           z3="7.71557"
                           zFract="0.34770484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79089"
                           xFract="0.78466503"
                           y3="1.27454"
                           yFract="0.28417077"
                           z3="7.72973"
                           zFract="0.34850081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09862"
                           xFract="0.78721741"
                           y3="3.52796"
                           yFract="0.78659211"
                           z3="7.79558"
                           zFract="0.34406868"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.42632"
                           xFract="0.43289382"
                           y3="2.06653"
                           yFract="0.46075244"
                           z3="9.87828"
                           zFract="0.45241884"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.00164"
                           xFract="0.93674429"
                           y3="2.01281"
                           yFract="0.44877506"
                           z3="9.86352"
                           zFract="0.44438151"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43708"
                           xFract="0.96233633"
                           y3="4.28109"
                           yFract="0.95450958"
                           z3="8.70308"
                           zFract="0.38173698"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85537"
                           xFract="0.46191621"
                           y3="4.2928"
                           yFract="0.95712043"
                           z3="8.7596"
                           zFract="0.39183187"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0585"
                           xFract="0.13618006"
                           y3="0.6164"
                           yFract="0.13743222"
                           z3="5.36992"
                           zFract="0.24910576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35507"
                           xFract="0.14084633"
                           y3="2.83136"
                           yFract="0.63127854"
                           z3="5.5021"
                           zFract="0.2478975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64215"
                           xFract="0.63451965"
                           y3="0.6268"
                           yFract="0.139751"
                           z3="5.51017"
                           zFract="0.24824597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92757"
                           xFract="0.63807984"
                           y3="2.83231"
                           yFract="0.63149035"
                           z3="5.65983"
                           zFract="0.24790983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25704"
                           xFract="0.30006031"
                           y3="1.22716"
                           yFract="0.27360695"
                           z3="7.5216"
                           zFract="0.34607815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58592"
                           xFract="0.30454143"
                           y3="3.50003"
                           yFract="0.78036485"
                           z3="7.69714"
                           zFract="0.34672435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78541"
                           xFract="0.77843675"
                           y3="1.32108"
                           yFract="0.2945473"
                           z3="7.66847"
                           zFract="0.34555051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08838"
                           xFract="0.78381945"
                           y3="3.54073"
                           yFract="0.7894393"
                           z3="7.80193"
                           zFract="0.3443763"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.49799"
                           xFract="0.44642985"
                           y3="2.06941"
                           yFract="0.46139457"
                           z3="9.95594"
                           zFract="0.45586886"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9190"
                           xFract="0.91956033"
                           y3="2.02368"
                           yFract="0.45119863"
                           z3="9.97393"
                           zFract="0.4498076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40761"
                           xFract="0.96071824"
                           y3="4.24436"
                           yFract="0.94632028"
                           z3="8.72284"
                           zFract="0.38281504"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85334"
                           xFract="0.46364949"
                           y3="4.27366"
                           yFract="0.95285299"
                           z3="8.71414"
                           zFract="0.38972628"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05766"
                           xFract="0.13654632"
                           y3="0.61164"
                           yFract="0.13637093"
                           z3="5.37865"
                           zFract="0.24952775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35697"
                           xFract="0.14078274"
                           y3="2.83524"
                           yFract="0.63214362"
                           z3="5.49982"
                           zFract="0.24777803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64225"
                           xFract="0.63490438"
                           y3="0.62351"
                           yFract="0.13901746"
                           z3="5.51724"
                           zFract="0.24858452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92551"
                           xFract="0.63729953"
                           y3="2.83575"
                           yFract="0.63225733"
                           z3="5.65754"
                           zFract="0.24780206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25233"
                           xFract="0.29872658"
                           y3="1.23097"
                           yFract="0.27445642"
                           z3="7.54193"
                           zFract="0.34704393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56952"
                           xFract="0.30104654"
                           y3="3.50295"
                           yFract="0.78101589"
                           z3="7.70416"
                           zFract="0.34709778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7875"
                           xFract="0.78080772"
                           y3="1.30337"
                           yFract="0.29059869"
                           z3="7.69178"
                           zFract="0.34667312"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09228"
                           xFract="0.7851132"
                           y3="3.53587"
                           yFract="0.78835572"
                           z3="7.79952"
                           zFract="0.34425953"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.47071"
                           xFract="0.441278"
                           y3="2.06831"
                           yFract="0.46114931"
                           z3="9.92638"
                           zFract="0.45455567"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95045"
                           xFract="0.92609921"
                           y3="2.01955"
                           yFract="0.45027781"
                           z3="9.93191"
                           zFract="0.44774252"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.41883"
                           xFract="0.96133474"
                           y3="4.25834"
                           yFract="0.94943725"
                           z3="8.71532"
                           zFract="0.38240475"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85411"
                           xFract="0.46298871"
                           y3="4.28095"
                           yFract="0.95447836"
                           z3="8.73144"
                           zFract="0.39052757"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05814"
                           xFract="0.13619487"
                           y3="0.61564"
                           yFract="0.13726277"
                           z3="5.36432"
                           zFract="0.24884403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35474"
                           xFract="0.14064038"
                           y3="2.83264"
                           yFract="0.63156393"
                           z3="5.50312"
                           zFract="0.2479444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64321"
                           xFract="0.63488229"
                           y3="0.62538"
                           yFract="0.1394344"
                           z3="5.50405"
                           zFract="0.24795672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92904"
                           xFract="0.63817967"
                           y3="2.83397"
                           yFract="0.63186046"
                           z3="5.65695"
                           zFract="0.24776703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2517"
                           xFract="0.29815609"
                           y3="1.23501"
                           yFract="0.27535718"
                           z3="7.52501"
                           zFract="0.34624123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57503"
                           xFract="0.30184523"
                           y3="3.50535"
                           yFract="0.781551"
                           z3="7.69945"
                           zFract="0.3468558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79142"
                           xFract="0.78095473"
                           y3="1.30887"
                           yFract="0.29182497"
                           z3="7.66919"
                           zFract="0.34558751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0991"
                           xFract="0.7861174"
                           y3="3.5387"
                           yFract="0.78898669"
                           z3="7.80604"
                           zFract="0.34454254"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.45116"
                           xFract="0.43749398"
                           y3="2.06835"
                           yFract="0.46115823"
                           z3="9.96299"
                           zFract="0.45633816"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96696"
                           xFract="0.92915669"
                           y3="2.02076"
                           yFract="0.45054759"
                           z3="9.98639"
                           zFract="0.45026157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40699"
                           xFract="0.96021743"
                           y3="4.24779"
                           yFract="0.94708503"
                           z3="8.71554"
                           zFract="0.38246691"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.8505"
                           xFract="0.46299159"
                           y3="4.27464"
                           yFract="0.95307149"
                           z3="8.70878"
                           zFract="0.38948011"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05951"
                           xFract="0.1352025"
                           y3="0.62696"
                           yFract="0.13978667"
                           z3="5.3237"
                           zFract="0.24690595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34842"
                           xFract="0.14023595"
                           y3="2.82528"
                           yFract="0.62992295"
                           z3="5.51248"
                           zFract="0.24841625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64596"
                           xFract="0.63482642"
                           y3="0.63067"
                           yFract="0.14061385"
                           z3="5.46666"
                           zFract="0.24617703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.64067354"
                           y3="2.82894"
                           yFract="0.63073898"
                           z3="5.65528"
                           zFract="0.24766781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24993"
                           xFract="0.29654113"
                           y3="1.24647"
                           yFract="0.2779123"
                           z3="7.47705"
                           zFract="0.3439659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59066"
                           xFract="0.30411285"
                           y3="3.51214"
                           yFract="0.78306489"
                           z3="7.6861"
                           zFract="0.34616991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80256"
                           xFract="0.78137696"
                           y3="1.32446"
                           yFract="0.29530091"
                           z3="7.60514"
                           zFract="0.3425094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11847"
                           xFract="0.78897035"
                           y3="3.54673"
                           yFract="0.79077706"
                           z3="7.82453"
                           zFract="0.34534504"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3957"
                           xFract="0.42675862"
                           y3="2.06847"
                           yFract="0.46118499"
                           z3="10.06679"
                           zFract="0.46139212"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.01379"
                           xFract="0.93782601"
                           y3="2.02422"
                           yFract="0.45131903"
                           z3="10.1409"
                           zFract="0.45740575"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3734"
                           xFract="0.95704427"
                           y3="4.21789"
                           yFract="0.94041854"
                           z3="8.71617"
                           zFract="0.38264347"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.84024"
                           xFract="0.46299494"
                           y3="4.25675"
                           yFract="0.94908274"
                           z3="8.64452"
                           zFract="0.38650976"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05992"
                           xFract="0.13490083"
                           y3="0.63039"
                           yFract="0.14055142"
                           z3="5.31139"
                           zFract="0.24631863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3465"
                           xFract="0.14011243"
                           y3="2.82305"
                           yFract="0.62942575"
                           z3="5.51531"
                           zFract="0.24855895"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.63480807"
                           y3="0.63228"
                           yFract="0.14097282"
                           z3="5.45533"
                           zFract="0.24563774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94209"
                           xFract="0.64143119"
                           y3="2.82741"
                           yFract="0.63039785"
                           z3="5.65477"
                           zFract="0.24763754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2494"
                           xFract="0.29605328"
                           y3="1.24994"
                           yFract="0.27868597"
                           z3="7.46252"
                           zFract="0.34327655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5954"
                           xFract="0.30480044"
                           y3="3.5142"
                           yFract="0.78352419"
                           z3="7.68206"
                           zFract="0.34596231"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80594"
                           xFract="0.78150619"
                           y3="1.32918"
                           yFract="0.29635327"
                           z3="7.58573"
                           zFract="0.34157659"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12433"
                           xFract="0.78983338"
                           y3="3.54916"
                           yFract="0.79131885"
                           z3="7.83014"
                           zFract="0.34558858"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3789"
                           xFract="0.42350625"
                           y3="2.06851"
                           yFract="0.4611939"
                           z3="10.09824"
                           zFract="0.46292338"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02798"
                           xFract="0.94045274"
                           y3="2.02527"
                           yFract="0.45155314"
                           z3="10.18771"
                           zFract="0.45957012"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36322"
                           xFract="0.9560824"
                           y3="4.20883"
                           yFract="0.93839853"
                           z3="8.71636"
                           zFract="0.38269693"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83714"
                           xFract="0.46299757"
                           y3="4.25133"
                           yFract="0.9478743"
                           z3="8.62505"
                           zFract="0.38560976"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06099"
                           xFract="0.13567966"
                           y3="0.62524"
                           yFract="0.13940318"
                           z3="5.29493"
                           zFract="0.24554806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34824"
                           xFract="0.13975246"
                           y3="2.82932"
                           yFract="0.6308237"
                           z3="5.5151"
                           zFract="0.24853355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64781"
                           xFract="0.63561278"
                           y3="0.62681"
                           yFract="0.13975323"
                           z3="5.44058"
                           zFract="0.24494848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94562"
                           xFract="0.64107298"
                           y3="2.83678"
                           yFract="0.63248698"
                           z3="5.64695"
                           zFract="0.247243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24414"
                           xFract="0.293597"
                           y3="1.2629"
                           yFract="0.28157552"
                           z3="7.45589"
                           zFract="0.34295748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57863"
                           xFract="0.30084863"
                           y3="3.52059"
                           yFract="0.7849489"
                           z3="7.6826"
                           zFract="0.34602549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81675"
                           xFract="0.78550857"
                           y3="1.31196"
                           yFract="0.29251391"
                           z3="7.58494"
                           zFract="0.34153691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13808"
                           xFract="0.79343457"
                           y3="3.54067"
                           yFract="0.78942592"
                           z3="7.83361"
                           zFract="0.34572669"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39068"
                           xFract="0.4259025"
                           y3="2.06744"
                           yFract="0.46095534"
                           z3="10.14151"
                           zFract="0.46493134"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.0138"
                           xFract="0.93806673"
                           y3="2.02207"
                           yFract="0.45083967"
                           z3="10.24089"
                           zFract="0.4621238"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36339"
                           xFract="0.95546222"
                           y3="4.21471"
                           yFract="0.93970953"
                           z3="8.70945"
                           zFract="0.38236082"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.82819"
                           xFract="0.46127839"
                           y3="4.25123"
                           yFract="0.94785201"
                           z3="8.60696"
                           zFract="0.38478282"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06316"
                           xFract="0.13724868"
                           y3="0.61489"
                           yFract="0.13709555"
                           z3="5.26179"
                           zFract="0.24399655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35175"
                           xFract="0.13903055"
                           y3="2.84193"
                           yFract="0.63363522"
                           z3="5.51468"
                           zFract="0.24848256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64986"
                           xFract="0.6372319"
                           y3="0.6158"
                           yFract="0.13729844"
                           z3="5.41091"
                           zFract="0.24356202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95272"
                           xFract="0.64035321"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.63122"
                           zFract="0.24644938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23358"
                           xFract="0.28866005"
                           y3="1.28897"
                           yFract="0.28738807"
                           z3="7.44255"
                           zFract="0.34231544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54488"
                           xFract="0.29289773"
                           y3="3.53343"
                           yFract="0.7878117"
                           z3="7.68369"
                           zFract="0.34615282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83851"
                           xFract="0.79356594"
                           y3="1.27729"
                           yFract="0.28478391"
                           z3="7.58334"
                           zFract="0.34145658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16575"
                           xFract="0.80068204"
                           y3="3.52358"
                           yFract="0.78561555"
                           z3="7.84058"
                           zFract="0.34600402"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41438"
                           xFract="0.43072319"
                           y3="2.06529"
                           yFract="0.46047597"
                           z3="10.22858"
                           zFract="0.46897186"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98528"
                           xFract="0.93326712"
                           y3="2.01564"
                           yFract="0.44940604"
                           z3="10.34788"
                           zFract="0.46726137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36373"
                           xFract="0.95421631"
                           y3="4.22652"
                           yFract="0.94234268"
                           z3="8.69557"
                           zFract="0.38168568"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.81019"
                           xFract="0.45781956"
                           y3="4.25104"
                           yFract="0.94780965"
                           z3="8.57057"
                           zFract="0.3831193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06506"
                           xFract="0.13799917"
                           y3="0.61144"
                           yFract="0.13632634"
                           z3="5.25767"
                           zFract="0.24380257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35837"
                           xFract="0.13966179"
                           y3="2.84777"
                           yFract="0.6349373"
                           z3="5.50518"
                           zFract="0.24800579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65086"
                           xFract="0.63758183"
                           y3="0.61439"
                           yFract="0.13698407"
                           z3="5.41421"
                           zFract="0.24371708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95176"
                           xFract="0.63968893"
                           y3="2.85993"
                           yFract="0.63764849"
                           z3="5.63643"
                           zFract="0.2466906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23653"
                           xFract="0.28906711"
                           y3="1.29044"
                           yFract="0.28771582"
                           z3="7.44426"
                           zFract="0.3423851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54677"
                           xFract="0.29417383"
                           y3="3.52523"
                           yFract="0.78598343"
                           z3="7.68296"
                           zFract="0.34612665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84229"
                           xFract="0.79468433"
                           y3="1.2738"
                           yFract="0.28400578"
                           z3="7.58621"
                           zFract="0.34158682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14522"
                           xFract="0.79837448"
                           y3="3.50862"
                           yFract="0.78228007"
                           z3="7.83668"
                           zFract="0.34590436"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41354"
                           xFract="0.43067963"
                           y3="2.06422"
                           yFract="0.46023741"
                           z3="10.27329"
                           zFract="0.47108413"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98344"
                           xFract="0.93356777"
                           y3="2.00973"
                           yFract="0.44808835"
                           z3="10.40119"
                           zFract="0.46979009"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37127"
                           xFract="0.95346387"
                           y3="4.24642"
                           yFract="0.94677957"
                           z3="8.70361"
                           zFract="0.38200977"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.80351"
                           xFract="0.45593061"
                           y3="4.25642"
                           yFract="0.94900917"
                           z3="8.55468"
                           zFract="0.38238038"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06895"
                           xFract="0.13953309"
                           y3="0.6044"
                           yFract="0.13475671"
                           z3="5.24924"
                           zFract="0.24340563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37189"
                           xFract="0.14094951"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.48577"
                           zFract="0.24703166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65289"
                           xFract="0.63829526"
                           y3="0.6115"
                           yFract="0.13633972"
                           z3="5.42094"
                           zFract="0.24403337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94981"
                           xFract="0.6383346"
                           y3="2.86873"
                           yFract="0.63961053"
                           z3="5.64706"
                           zFract="0.24718273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24256"
                           xFract="0.28989859"
                           y3="1.29345"
                           yFract="0.28838693"
                           z3="7.44774"
                           zFract="0.34252675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55061"
                           xFract="0.2967754"
                           y3="3.50849"
                           yFract="0.78225109"
                           z3="7.68148"
                           zFract="0.34607374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8500"
                           xFract="0.79696455"
                           y3="1.26669"
                           yFract="0.28242054"
                           z3="7.59207"
                           zFract="0.34185275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10328"
                           xFract="0.79365699"
                           y3="3.47809"
                           yFract="0.77547312"
                           z3="7.82872"
                           zFract="0.34570106"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41184"
                           xFract="0.43059308"
                           y3="2.06204"
                           yFract="0.45975136"
                           z3="10.36457"
                           zFract="0.47539649"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97967"
                           xFract="0.93418166"
                           y3="1.99764"
                           yFract="0.44539277"
                           z3="10.51004"
                           zFract="0.47495339"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38667"
                           xFract="0.95192979"
                           y3="4.28704"
                           yFract="0.95583619"
                           z3="8.72005"
                           zFract="0.38267263"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78986"
                           xFract="0.45207221"
                           y3="4.2674"
                           yFract="0.95145726"
                           z3="8.52223"
                           zFract="0.38087143"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06783"
                           xFract="0.13909222"
                           y3="0.60642"
                           yFract="0.13520708"
                           z3="5.25166"
                           zFract="0.24351959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36801"
                           xFract="0.14058034"
                           y3="2.85628"
                           yFract="0.63683469"
                           z3="5.49134"
                           zFract="0.24731121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65231"
                           xFract="0.63809094"
                           y3="0.61233"
                           yFract="0.13652478"
                           z3="5.41901"
                           zFract="0.24394266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95037"
                           xFract="0.63872274"
                           y3="2.86621"
                           yFract="0.63904868"
                           z3="5.64401"
                           zFract="0.24704152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24083"
                           xFract="0.28966075"
                           y3="1.29258"
                           yFract="0.28819296"
                           z3="7.44674"
                           zFract="0.34248605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54951"
                           xFract="0.29602964"
                           y3="3.51329"
                           yFract="0.78332129"
                           z3="7.6819"
                           zFract="0.3460887"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84779"
                           xFract="0.79631073"
                           y3="1.26873"
                           yFract="0.28287537"
                           z3="7.59039"
                           zFract="0.3417765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11531"
                           xFract="0.79500984"
                           y3="3.48685"
                           yFract="0.77742625"
                           z3="7.8310"
                           zFract="0.34575922"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41233"
                           xFract="0.43061895"
                           y3="2.06266"
                           yFract="0.45988959"
                           z3="10.33838"
                           zFract="0.47415919"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98075"
                           xFract="0.93400507"
                           y3="2.00111"
                           yFract="0.44616643"
                           z3="10.47881"
                           zFract="0.473472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38226"
                           xFract="0.95237109"
                           y3="4.27539"
                           yFract="0.95323871"
                           z3="8.71533"
                           zFract="0.38248227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79378"
                           xFract="0.4531799"
                           y3="4.26425"
                           yFract="0.95075494"
                           z3="8.53154"
                           zFract="0.38130434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06987"
                           xFract="0.13862588"
                           y3="0.61417"
                           yFract="0.13693502"
                           z3="5.26637"
                           zFract="0.24419433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36791"
                           xFract="0.14095528"
                           y3="2.85273"
                           yFract="0.63604318"
                           z3="5.49017"
                           zFract="0.24726226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6545"
                           xFract="0.63786906"
                           y3="0.61814"
                           yFract="0.13782017"
                           z3="5.43441"
                           zFract="0.24465274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9491"
                           xFract="0.63964892"
                           y3="2.85566"
                           yFract="0.63669645"
                           z3="5.65029"
                           zFract="0.2473589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24779"
                           xFract="0.29103409"
                           y3="1.29233"
                           yFract="0.28813722"
                           z3="7.45036"
                           zFract="0.34263706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54019"
                           xFract="0.29553612"
                           y3="3.50151"
                           yFract="0.78069483"
                           z3="7.68581"
                           zFract="0.34631962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84014"
                           xFract="0.79435197"
                           y3="1.27305"
                           yFract="0.28383856"
                           z3="7.59474"
                           zFract="0.34199646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11898"
                           xFract="0.79546724"
                           y3="3.48912"
                           yFract="0.77793236"
                           z3="7.83959"
                           zFract="0.34614985"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4007"
                           xFract="0.4285027"
                           y3="2.06147"
                           yFract="0.45962427"
                           z3="10.36505"
                           zFract="0.47545222"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99092"
                           xFract="0.93627332"
                           y3="1.99839"
                           yFract="0.44555999"
                           z3="10.51027"
                           zFract="0.47493052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37965"
                           xFract="0.95162105"
                           y3="4.2776"
                           yFract="0.95373145"
                           z3="8.71972"
                           zFract="0.38269309"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79203"
                           xFract="0.45234513"
                           y3="4.26872"
                           yFract="0.95175157"
                           z3="8.53563"
                           zFract="0.38149477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07163"
                           xFract="0.13822091"
                           y3="0.62088"
                           yFract="0.13843108"
                           z3="5.27912"
                           zFract="0.24477921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36782"
                           xFract="0.14127995"
                           y3="2.84965"
                           yFract="0.63535647"
                           z3="5.48916"
                           zFract="0.24722004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6564"
                           xFract="0.63767663"
                           y3="0.62318"
                           yFract="0.13894389"
                           z3="5.44776"
                           zFract="0.24526829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9480"
                           xFract="0.64045247"
                           y3="2.84651"
                           yFract="0.63465637"
                           z3="5.65573"
                           zFract="0.24763385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25383"
                           xFract="0.29222512"
                           y3="1.29212"
                           yFract="0.2880904"
                           z3="7.4535"
                           zFract="0.34276804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53211"
                           xFract="0.29510797"
                           y3="3.4913"
                           yFract="0.77841841"
                           z3="7.6892"
                           zFract="0.34651983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83351"
                           xFract="0.79265372"
                           y3="1.2768"
                           yFract="0.28467466"
                           z3="7.59851"
                           zFract="0.34218709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12216"
                           xFract="0.79586213"
                           y3="3.4911"
                           yFract="0.77837382"
                           z3="7.84704"
                           zFract="0.34648863"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39063"
                           xFract="0.42667138"
                           y3="2.06043"
                           yFract="0.45939239"
                           z3="10.38817"
                           zFract="0.47657311"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99974"
                           xFract="0.93823948"
                           y3="1.99604"
                           yFract="0.44503603"
                           z3="10.53754"
                           zFract="0.47619477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37739"
                           xFract="0.950972"
                           y3="4.27951"
                           yFract="0.9541573"
                           z3="8.72353"
                           zFract="0.38287607"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79052"
                           xFract="0.45162228"
                           y3="4.2726"
                           yFract="0.95261665"
                           z3="8.53917"
                           zFract="0.38165955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07499"
                           xFract="0.13858173"
                           y3="0.62348"
                           yFract="0.13901077"
                           z3="5.2931"
                           zFract="0.24542432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36344"
                           xFract="0.14047871"
                           y3="2.84924"
                           yFract="0.63526505"
                           z3="5.49335"
                           zFract="0.24743092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65804"
                           xFract="0.63815695"
                           y3="0.62171"
                           yFract="0.13861614"
                           z3="5.45416"
                           zFract="0.24556777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94846"
                           xFract="0.64087792"
                           y3="2.84348"
                           yFract="0.63398081"
                           z3="5.65988"
                           zFract="0.24783326"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25231"
                           xFract="0.29237329"
                           y3="1.28814"
                           yFract="0.28720302"
                           z3="7.46539"
                           zFract="0.34333968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52845"
                           xFract="0.29454366"
                           y3="3.49001"
                           yFract="0.7781308"
                           z3="7.70285"
                           zFract="0.34717614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82949"
                           xFract="0.79132233"
                           y3="1.28179"
                           yFract="0.28578723"
                           z3="7.61644"
                           zFract="0.34303574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12735"
                           xFract="0.79612805"
                           y3="3.49774"
                           yFract="0.77985427"
                           z3="7.86305"
                           zFract="0.34721743"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3996"
                           xFract="0.42816676"
                           y3="2.06258"
                           yFract="0.45987175"
                           z3="10.41079"
                           zFract="0.47761016"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99021"
                           xFract="0.93673357"
                           y3="1.99301"
                           yFract="0.44436046"
                           z3="10.55904"
                           zFract="0.47724104"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37165"
                           xFract="0.9505009"
                           y3="4.27376"
                           yFract="0.95287529"
                           z3="8.7296"
                           zFract="0.38318843"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78699"
                           xFract="0.45112197"
                           y3="4.27096"
                           yFract="0.952251"
                           z3="8.55024"
                           zFract="0.38219442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07916"
                           xFract="0.13902919"
                           y3="0.62671"
                           yFract="0.13973093"
                           z3="5.31045"
                           zFract="0.24622494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35801"
                           xFract="0.13948446"
                           y3="2.84874"
                           yFract="0.63515357"
                           z3="5.49854"
                           zFract="0.24769213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66008"
                           xFract="0.6387557"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.46209"
                           zFract="0.24593885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94903"
                           xFract="0.64140682"
                           y3="2.83971"
                           yFract="0.63314025"
                           z3="5.66504"
                           zFract="0.2480812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25042"
                           xFract="0.29255654"
                           y3="1.2832"
                           yFract="0.2861016"
                           z3="7.48015"
                           zFract="0.34404931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52391"
                           xFract="0.29384475"
                           y3="3.4884"
                           yFract="0.77777183"
                           z3="7.71977"
                           zFract="0.3479897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8245"
                           xFract="0.78966903"
                           y3="1.28799"
                           yFract="0.28716957"
                           z3="7.63868"
                           zFract="0.3440884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13379"
                           xFract="0.79645683"
                           y3="3.50599"
                           yFract="0.78169369"
                           z3="7.8829"
                           zFract="0.34812099"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41073"
                           xFract="0.43002309"
                           y3="2.06524"
                           yFract="0.46046483"
                           z3="10.43884"
                           zFract="0.47889615"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97839"
                           xFract="0.93486601"
                           y3="1.98925"
                           yFract="0.44352214"
                           z3="10.58571"
                           zFract="0.47853891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36452"
                           xFract="0.94991433"
                           y3="4.26663"
                           yFract="0.95128558"
                           z3="8.73713"
                           zFract="0.38357595"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.78261"
                           xFract="0.45050176"
                           y3="4.26892"
                           yFract="0.95179616"
                           z3="8.56399"
                           zFract="0.38285878"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07985"
                           xFract="0.13959461"
                           y3="0.62282"
                           yFract="0.13886362"
                           z3="5.31712"
                           zFract="0.24654393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35688"
                           xFract="0.13909496"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.50808"
                           zFract="0.24814263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6619"
                           xFract="0.63945741"
                           y3="0.61672"
                           yFract="0.13750357"
                           z3="5.46403"
                           zFract="0.24603033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94795"
                           xFract="0.64086595"
                           y3="2.8427"
                           yFract="0.6338069"
                           z3="5.67275"
                           zFract="0.24844285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24439"
                           xFract="0.29138522"
                           y3="1.28325"
                           yFract="0.28611275"
                           z3="7.49511"
                           zFract="0.34477198"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52757"
                           xFract="0.29437131"
                           y3="3.49003"
                           yFract="0.77813526"
                           z3="7.73356"
                           zFract="0.34862661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82569"
                           xFract="0.78919052"
                           y3="1.29437"
                           yFract="0.28859206"
                           z3="7.66014"
                           zFract="0.34508614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12805"
                           xFract="0.7954604"
                           y3="3.50497"
                           yFract="0.78146627"
                           z3="7.8943"
                           zFract="0.34867676"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40541"
                           xFract="0.42863807"
                           y3="2.06845"
                           yFract="0.46118053"
                           z3="10.45859"
                           zFract="0.47983734"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9815"
                           xFract="0.93573937"
                           y3="1.9868"
                           yFract="0.44297588"
                           z3="10.60443"
                           zFract="0.47941667"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36166"
                           xFract="0.94979011"
                           y3="4.26277"
                           yFract="0.95042496"
                           z3="8.75167"
                           zFract="0.3842762"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77878"
                           xFract="0.4503466"
                           y3="4.26365"
                           yFract="0.95062117"
                           z3="8.58072"
                           zFract="0.38366744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.08059"
                           xFract="0.1401897"
                           y3="0.61875"
                           yFract="0.13795618"
                           z3="5.32411"
                           zFract="0.24687817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3557"
                           xFract="0.13868691"
                           y3="2.8519"
                           yFract="0.63585813"
                           z3="5.51807"
                           zFract="0.24861435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66381"
                           xFract="0.64019539"
                           y3="0.6134"
                           yFract="0.13676334"
                           z3="5.46607"
                           zFract="0.24612655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94681"
                           xFract="0.64029904"
                           y3="2.84582"
                           yFract="0.63450253"
                           z3="5.68084"
                           zFract="0.24882237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23808"
                           xFract="0.29015976"
                           y3="1.2833"
                           yFract="0.28612389"
                           z3="7.51079"
                           zFract="0.34552941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53141"
                           xFract="0.29492377"
                           y3="3.49174"
                           yFract="0.77851652"
                           z3="7.74802"
                           zFract="0.34929445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82693"
                           xFract="0.78868613"
                           y3="1.30107"
                           yFract="0.29008588"
                           z3="7.68264"
                           zFract="0.34613223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12203"
                           xFract="0.79441429"
                           y3="3.50391"
                           yFract="0.78122993"
                           z3="7.90624"
                           zFract="0.34925887"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39984"
                           xFract="0.42718694"
                           y3="2.07182"
                           yFract="0.4619319"
                           z3="10.47929"
                           zFract="0.48082378"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98476"
                           xFract="0.93665505"
                           y3="1.98423"
                           yFract="0.44240288"
                           z3="10.62405"
                           zFract="0.48033663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35866"
                           xFract="0.94965993"
                           y3="4.25872"
                           yFract="0.94952197"
                           z3="8.76692"
                           zFract="0.38501065"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77478"
                           xFract="0.45018746"
                           y3="4.25812"
                           yFract="0.9493882"
                           z3="8.59826"
                           zFract="0.38451522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.08205"
                           xFract="0.14137712"
                           y3="0.6106"
                           yFract="0.13613906"
                           z3="5.33809"
                           zFract="0.24754672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35333"
                           xFract="0.13786999"
                           y3="2.85513"
                           yFract="0.63657829"
                           z3="5.53805"
                           zFract="0.24955785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66764"
                           xFract="0.64167107"
                           y3="0.60678"
                           yFract="0.13528735"
                           z3="5.47014"
                           zFract="0.24631845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94455"
                           xFract="0.63916687"
                           y3="2.85208"
                           yFract="0.63589826"
                           z3="5.69701"
                           zFract="0.24958084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22546"
                           xFract="0.28770773"
                           y3="1.28341"
                           yFract="0.28614842"
                           z3="7.54214"
                           zFract="0.34704378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53908"
                           xFract="0.29602788"
                           y3="3.49515"
                           yFract="0.77927681"
                           z3="7.77693"
                           zFract="0.35062972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82941"
                           xFract="0.78767846"
                           y3="1.31446"
                           yFract="0.29307131"
                           z3="7.72764"
                           zFract="0.34822445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1100"
                           xFract="0.7923251"
                           y3="3.50178"
                           yFract="0.78075503"
                           z3="7.93014"
                           zFract="0.35042402"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3887"
                           xFract="0.4242847"
                           y3="2.07856"
                           yFract="0.46343465"
                           z3="10.52068"
                           zFract="0.48279619"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99128"
                           xFract="0.93848642"
                           y3="1.97909"
                           yFract="0.44125687"
                           z3="10.66329"
                           zFract="0.48217655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35267"
                           xFract="0.94940038"
                           y3="4.25063"
                           yFract="0.94771823"
                           z3="8.79741"
                           zFract="0.38647904"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76676"
                           xFract="0.4498642"
                           y3="4.24707"
                           yFract="0.9469245"
                           z3="8.63333"
                           zFract="0.38621036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.08106"
                           xFract="0.14057599"
                           y3="0.61609"
                           yFract="0.1373631"
                           z3="5.32867"
                           zFract="0.24709626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35493"
                           xFract="0.13842032"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.52458"
                           zFract="0.24892175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66506"
                           xFract="0.64067695"
                           y3="0.61124"
                           yFract="0.13628175"
                           z3="5.4674"
                           zFract="0.24618926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94608"
                           xFract="0.63993135"
                           y3="2.84786"
                           yFract="0.63495737"
                           z3="5.68612"
                           zFract="0.24907002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23396"
                           xFract="0.2893588"
                           y3="1.28334"
                           yFract="0.28613281"
                           z3="7.52102"
                           zFract="0.34602357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53391"
                           xFract="0.29528382"
                           y3="3.49285"
                           yFract="0.778764"
                           z3="7.75745"
                           zFract="0.34973001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82774"
                           xFract="0.78835739"
                           y3="1.30544"
                           yFract="0.29106022"
                           z3="7.69732"
                           zFract="0.34681475"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11811"
                           xFract="0.79373307"
                           y3="3.50322"
                           yFract="0.78107609"
                           z3="7.91404"
                           zFract="0.3496391"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3962"
                           xFract="0.42623889"
                           y3="2.07402"
                           yFract="0.46242241"
                           z3="10.49279"
                           zFract="0.48146713"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98689"
                           xFract="0.93725343"
                           y3="1.98255"
                           yFract="0.44202831"
                           z3="10.63685"
                           zFract="0.4809368"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35671"
                           xFract="0.94957614"
                           y3="4.25608"
                           yFract="0.94893336"
                           z3="8.77687"
                           zFract="0.38548983"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77216"
                           xFract="0.45008076"
                           y3="4.25452"
                           yFract="0.94858555"
                           z3="8.6097"
                           zFract="0.38506819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07667"
                           xFract="0.13981502"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.32834"
                           zFract="0.24709469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3584"
                           xFract="0.13953098"
                           y3="2.8490"
                           yFract="0.63521154"
                           z3="5.53636"
                           zFract="0.24947377"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6656"
                           xFract="0.64025491"
                           y3="0.61598"
                           yFract="0.13733858"
                           z3="5.47557"
                           zFract="0.246565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94445"
                           xFract="0.6397395"
                           y3="2.84675"
                           yFract="0.63470989"
                           z3="5.69426"
                           zFract="0.24946037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2343"
                           xFract="0.28894474"
                           y3="1.28766"
                           yFract="0.287096"
                           z3="7.53097"
                           zFract="0.34648452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52525"
                           xFract="0.2933075"
                           y3="3.49557"
                           yFract="0.77937045"
                           z3="7.76516"
                           zFract="0.35011397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82701"
                           xFract="0.78919138"
                           y3="1.29666"
                           yFract="0.28910263"
                           z3="7.70933"
                           zFract="0.34739779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11621"
                           xFract="0.79344904"
                           y3="3.50247"
                           yFract="0.78090887"
                           z3="7.91878"
                           zFract="0.34986933"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39354"
                           xFract="0.42542921"
                           y3="2.07668"
                           yFract="0.46301548"
                           z3="10.50585"
                           zFract="0.48208614"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98556"
                           xFract="0.93725063"
                           y3="1.98026"
                           yFract="0.44151773"
                           z3="10.64955"
                           zFract="0.48154326"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35708"
                           xFract="0.94947775"
                           y3="4.25761"
                           yFract="0.94927449"
                           z3="8.79247"
                           zFract="0.38622174"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77247"
                           xFract="0.45021067"
                           y3="4.25389"
                           yFract="0.94844508"
                           z3="8.63273"
                           zFract="0.3861542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07174"
                           xFract="0.13896186"
                           y3="0.6144"
                           yFract="0.1369863"
                           z3="5.32797"
                           zFract="0.24709297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36228"
                           xFract="0.1407731"
                           y3="2.84457"
                           yFract="0.63422383"
                           z3="5.54955"
                           zFract="0.25009188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66621"
                           xFract="0.63978421"
                           y3="0.62128"
                           yFract="0.13852026"
                           z3="5.48472"
                           zFract="0.2469858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94263"
                           xFract="0.63952536"
                           y3="2.84551"
                           yFract="0.63443342"
                           z3="5.70339"
                           zFract="0.24989817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23468"
                           xFract="0.28848178"
                           y3="1.29249"
                           yFract="0.28817289"
                           z3="7.54212"
                           zFract="0.34700107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51554"
                           xFract="0.29109153"
                           y3="3.49862"
                           yFract="0.78005048"
                           z3="7.77379"
                           zFract="0.3505438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8262"
                           xFract="0.79012653"
                           y3="1.28683"
                           yFract="0.28691094"
                           z3="7.72276"
                           zFract="0.34804976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1141"
                           xFract="0.79313441"
                           y3="3.50163"
                           yFract="0.78072159"
                           z3="7.92409"
                           zFract="0.35012718"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39056"
                           xFract="0.42452101"
                           y3="2.07967"
                           yFract="0.46368213"
                           z3="10.52048"
                           zFract="0.48277954"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98408"
                           xFract="0.93724882"
                           y3="1.9777"
                           yFract="0.44094695"
                           z3="10.66376"
                           zFract="0.4822218"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3575"
                           xFract="0.94937014"
                           y3="4.25931"
                           yFract="0.94965352"
                           z3="8.80995"
                           zFract="0.38704186"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77281"
                           xFract="0.45035414"
                           y3="4.25319"
                           yFract="0.94828901"
                           z3="8.65851"
                           zFract="0.3873699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07371"
                           xFract="0.13930274"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.32812"
                           zFract="0.24709376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36073"
                           xFract="0.14027686"
                           y3="2.84634"
                           yFract="0.63461847"
                           z3="5.54428"
                           zFract="0.24984491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66597"
                           xFract="0.63997326"
                           y3="0.61916"
                           yFract="0.13804759"
                           z3="5.48106"
                           zFract="0.24681747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94335"
                           xFract="0.63960902"
                           y3="2.84601"
                           yFract="0.6345449"
                           z3="5.69974"
                           zFract="0.24972316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23453"
                           xFract="0.28866713"
                           y3="1.29056"
                           yFract="0.28774258"
                           z3="7.53766"
                           zFract="0.34679444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51942"
                           xFract="0.29197714"
                           y3="3.4974"
                           yFract="0.77977847"
                           z3="7.77034"
                           zFract="0.35037198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82652"
                           xFract="0.78975192"
                           y3="1.29076"
                           yFract="0.28778717"
                           z3="7.71739"
                           zFract="0.34778908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11494"
                           xFract="0.79326015"
                           y3="3.50196"
                           yFract="0.78079516"
                           z3="7.92196"
                           zFract="0.35002378"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39176"
                           xFract="0.42488628"
                           y3="2.07847"
                           yFract="0.46341458"
                           z3="10.51463"
                           zFract="0.48250226"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98467"
                           xFract="0.9372496"
                           y3="1.97872"
                           yFract="0.44117437"
                           z3="10.65807"
                           zFract="0.48195012"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35733"
                           xFract="0.9494128"
                           y3="4.25863"
                           yFract="0.94950191"
                           z3="8.80296"
                           zFract="0.38671391"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77267"
                           xFract="0.45029598"
                           y3="4.25347"
                           yFract="0.94835144"
                           z3="8.6482"
                           zFract="0.38688373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07143"
                           xFract="0.13863205"
                           y3="0.61683"
                           yFract="0.13752809"
                           z3="5.32736"
                           zFract="0.24706104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36134"
                           xFract="0.14074353"
                           y3="2.8432"
                           yFract="0.63391838"
                           z3="5.54649"
                           zFract="0.2499526"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66295"
                           xFract="0.63911953"
                           y3="0.62159"
                           yFract="0.13858938"
                           z3="5.48796"
                           zFract="0.24714746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94487"
                           xFract="0.64007503"
                           y3="2.84446"
                           yFract="0.63419931"
                           z3="5.70568"
                           zFract="0.25000143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23665"
                           xFract="0.28985553"
                           y3="1.28355"
                           yFract="0.28617963"
                           z3="7.54467"
                           zFract="0.34713055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52299"
                           xFract="0.29227528"
                           y3="3.50093"
                           yFract="0.78056551"
                           z3="7.77735"
                           zFract="0.3506863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82432"
                           xFract="0.78989745"
                           y3="1.28562"
                           yFract="0.28664116"
                           z3="7.71683"
                           zFract="0.34777761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10808"
                           xFract="0.79150522"
                           y3="3.50582"
                           yFract="0.78165579"
                           z3="7.92584"
                           zFract="0.35022007"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39323"
                           xFract="0.42478176"
                           y3="2.08197"
                           yFract="0.46419494"
                           z3="10.52143"
                           zFract="0.48281279"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97767"
                           xFract="0.93612731"
                           y3="1.97664"
                           yFract="0.44071062"
                           z3="10.66416"
                           zFract="0.48226093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35494"
                           xFract="0.94884967"
                           y3="4.25954"
                           yFract="0.9497048"
                           z3="8.81707"
                           zFract="0.38738457"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77385"
                           xFract="0.45023201"
                           y3="4.2561"
                           yFract="0.94893782"
                           z3="8.65918"
                           zFract="0.38739363"/>
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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="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07138"
                           xFract="0.13861683"
                           y3="0.61688"
                           yFract="0.13753924"
                           z3="5.32734"
                           zFract="0.24706016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36135"
                           xFract="0.14075324"
                           y3="2.84313"
                           yFract="0.63390277"
                           z3="5.54654"
                           zFract="0.24995504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66288"
                           xFract="0.63909933"
                           y3="0.62165"
                           yFract="0.13860276"
                           z3="5.48812"
                           zFract="0.2471551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9449"
                           xFract="0.64008527"
                           y3="2.84442"
                           yFract="0.63419039"
                           z3="5.70581"
                           zFract="0.25000754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2367"
                           xFract="0.28988297"
                           y3="1.28339"
                           yFract="0.28614396"
                           z3="7.54484"
                           zFract="0.34713869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52308"
                           xFract="0.29228268"
                           y3="3.50102"
                           yFract="0.78058558"
                           z3="7.77751"
                           zFract="0.35069343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82427"
                           xFract="0.78990111"
                           y3="1.2855"
                           yFract="0.2866144"
                           z3="7.71682"
                           zFract="0.34777749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10792"
                           xFract="0.79146429"
                           y3="3.50591"
                           yFract="0.78167585"
                           z3="7.92593"
                           zFract="0.35022462"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39327"
                           xFract="0.42478061"
                           y3="2.08205"
                           yFract="0.46421277"
                           z3="10.52159"
                           zFract="0.48282008"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97751"
                           xFract="0.93610193"
                           y3="1.97659"
                           yFract="0.44069947"
                           z3="10.66431"
                           zFract="0.48226855"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35488"
                           xFract="0.94883474"
                           y3="4.25957"
                           yFract="0.94971149"
                           z3="8.8174"
                           zFract="0.38740025"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77388"
                           xFract="0.45023115"
                           y3="4.25616"
                           yFract="0.9489512"
                           z3="8.65944"
                           zFract="0.3874057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07149"
                           xFract="0.13860477"
                           y3="0.61718"
                           yFract="0.13760613"
                           z3="5.32796"
                           zFract="0.24708858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35971"
                           xFract="0.14036621"
                           y3="2.84376"
                           yFract="0.63404324"
                           z3="5.54628"
                           zFract="0.24994647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66006"
                           xFract="0.63876627"
                           y3="0.61974"
                           yFract="0.1381769"
                           z3="5.4883"
                           zFract="0.24717492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94633"
                           xFract="0.64030398"
                           y3="2.84494"
                           yFract="0.63430633"
                           z3="5.70709"
                           zFract="0.2500629"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23636"
                           xFract="0.28997272"
                           y3="1.28199"
                           yFract="0.28583182"
                           z3="7.54679"
                           zFract="0.34723395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52378"
                           xFract="0.29240691"
                           y3="3.50112"
                           yFract="0.78060788"
                           z3="7.78168"
                           zFract="0.35088786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82402"
                           xFract="0.78993386"
                           y3="1.28477"
                           yFract="0.28645164"
                           z3="7.71302"
                           zFract="0.34760026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10997"
                           xFract="0.7918073"
                           y3="3.50639"
                           yFract="0.78178287"
                           z3="7.92969"
                           zFract="0.35039519"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38934"
                           xFract="0.42375316"
                           y3="2.08446"
                           yFract="0.46475011"
                           z3="10.52301"
                           zFract="0.48289435"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97846"
                           xFract="0.93630114"
                           y3="1.97645"
                           yFract="0.44066825"
                           z3="10.66445"
                           zFract="0.48227264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35201"
                           xFract="0.94842316"
                           y3="4.25828"
                           yFract="0.94942387"
                           z3="8.82308"
                           zFract="0.3876785"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77367"
                           xFract="0.44994399"
                           y3="4.25838"
                           yFract="0.94944617"
                           z3="8.66394"
                           zFract="0.38761478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07155"
                           xFract="0.13859638"
                           y3="0.61736"
                           yFract="0.13764626"
                           z3="5.32833"
                           zFract="0.24710555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35872"
                           xFract="0.14013261"
                           y3="2.84414"
                           yFract="0.63412796"
                           z3="5.54612"
                           zFract="0.24994114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65835"
                           xFract="0.63856451"
                           y3="0.61858"
                           yFract="0.13791827"
                           z3="5.4884"
                           zFract="0.2471865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9472"
                           xFract="0.64043775"
                           y3="2.84525"
                           yFract="0.63437545"
                           z3="5.70787"
                           zFract="0.25009665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23616"
                           xFract="0.29002846"
                           y3="1.28114"
                           yFract="0.2856423"
                           z3="7.54797"
                           zFract="0.34729158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5242"
                           xFract="0.29248033"
                           y3="3.50119"
                           yFract="0.78062348"
                           z3="7.7842"
                           zFract="0.35100535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82386"
                           xFract="0.78995179"
                           y3="1.28433"
                           yFract="0.28635354"
                           z3="7.71072"
                           zFract="0.34749301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1112"
                           xFract="0.79201289"
                           y3="3.50668"
                           yFract="0.78184753"
                           z3="7.93197"
                           zFract="0.35049865"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38697"
                           xFract="0.42313282"
                           y3="2.08592"
                           yFract="0.46507563"
                           z3="10.52387"
                           zFract="0.4829393"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97904"
                           xFract="0.93642216"
                           y3="1.97637"
                           yFract="0.44065042"
                           z3="10.66454"
                           zFract="0.48227535"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35027"
                           xFract="0.94817228"
                           y3="4.25751"
                           yFract="0.94925219"
                           z3="8.82653"
                           zFract="0.38784747"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77354"
                           xFract="0.44976892"
                           y3="4.25973"
                           yFract="0.94974716"
                           z3="8.66666"
                           zFract="0.38774114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07117"
                           xFract="0.13865175"
                           y3="0.6162"
                           yFract="0.13738763"
                           z3="5.32921"
                           zFract="0.24715007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35856"
                           xFract="0.1399573"
                           y3="2.84544"
                           yFract="0.63441781"
                           z3="5.5474"
                           zFract="0.24999979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65681"
                           xFract="0.6383934"
                           y3="0.61744"
                           yFract="0.1376641"
                           z3="5.48652"
                           zFract="0.24710421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94606"
                           xFract="0.64015072"
                           y3="2.84585"
                           yFract="0.63450922"
                           z3="5.70822"
                           zFract="0.25011544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23522"
                           xFract="0.2896657"
                           y3="1.28277"
                           yFract="0.28600573"
                           z3="7.54839"
                           zFract="0.34731138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52287"
                           xFract="0.29230983"
                           y3="3.50041"
                           yFract="0.78044958"
                           z3="7.78877"
                           zFract="0.35122596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82432"
                           xFract="0.79019732"
                           y3="1.28292"
                           yFract="0.28603917"
                           z3="7.70712"
                           zFract="0.3473243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11246"
                           xFract="0.79240309"
                           y3="3.50536"
                           yFract="0.78155322"
                           z3="7.93676"
                           zFract="0.35072307"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38764"
                           xFract="0.42297248"
                           y3="2.08853"
                           yFract="0.46565755"
                           z3="10.52542"
                           zFract="0.48300609"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97531"
                           xFract="0.93570881"
                           y3="1.9763"
                           yFract="0.44063481"
                           z3="10.66317"
                           zFract="0.48222163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34886"
                           xFract="0.94787303"
                           y3="4.25775"
                           yFract="0.9493057"
                           z3="8.83033"
                           zFract="0.38803031"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77371"
                           xFract="0.44964519"
                           y3="4.26114"
                           yFract="0.95006154"
                           z3="8.67054"
                           zFract="0.38792124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07087"
                           xFract="0.13869704"
                           y3="0.61527"
                           yFract="0.13718028"
                           z3="5.32991"
                           zFract="0.2471855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35843"
                           xFract="0.13981777"
                           y3="2.84647"
                           yFract="0.63464746"
                           z3="5.54841"
                           zFract="0.25004606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65558"
                           xFract="0.63825556"
                           y3="0.61654"
                           yFract="0.13746343"
                           z3="5.48502"
                           zFract="0.24703854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94516"
                           xFract="0.63992341"
                           y3="2.84633"
                           yFract="0.63461624"
                           z3="5.7085"
                           zFract="0.25013043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23447"
                           xFract="0.28937521"
                           y3="1.28408"
                           yFract="0.2862978"
                           z3="7.54873"
                           zFract="0.34732738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52181"
                           xFract="0.29217376"
                           y3="3.49979"
                           yFract="0.78031134"
                           z3="7.79242"
                           zFract="0.35140215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82469"
                           xFract="0.79039435"
                           y3="1.28179"
                           yFract="0.28578723"
                           z3="7.70425"
                           zFract="0.3471898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11346"
                           xFract="0.79271192"
                           y3="3.50432"
                           yFract="0.78132135"
                           z3="7.94057"
                           zFract="0.35090156"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38818"
                           xFract="0.42284587"
                           y3="2.09061"
                           yFract="0.46612131"
                           z3="10.52666"
                           zFract="0.48305952"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97233"
                           xFract="0.93513825"
                           y3="1.97625"
                           yFract="0.44062366"
                           z3="10.66208"
                           zFract="0.48217892"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34773"
                           xFract="0.94763236"
                           y3="4.25795"
                           yFract="0.9493503"
                           z3="8.83336"
                           zFract="0.3881761"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77385"
                           xFract="0.44954676"
                           y3="4.26227"
                           yFract="0.95031348"
                           z3="8.67363"
                           zFract="0.38806464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07104"
                           xFract="0.13867215"
                           y3="0.61579"
                           yFract="0.13729622"
                           z3="5.32952"
                           zFract="0.24716575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3585"
                           xFract="0.13989683"
                           y3="2.84588"
                           yFract="0.63451591"
                           z3="5.54784"
                           zFract="0.25001997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65628"
                           xFract="0.63833425"
                           y3="0.61705"
                           yFract="0.13757714"
                           z3="5.48587"
                           zFract="0.24707574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94567"
                           xFract="0.64005199"
                           y3="2.84606"
                           yFract="0.63455604"
                           z3="5.70834"
                           zFract="0.25012187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2349"
                           xFract="0.28954053"
                           y3="1.28334"
                           yFract="0.28613281"
                           z3="7.54854"
                           zFract="0.34731842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52241"
                           xFract="0.29225089"
                           y3="3.50014"
                           yFract="0.78038938"
                           z3="7.79035"
                           zFract="0.35130224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82448"
                           xFract="0.79028267"
                           y3="1.28243"
                           yFract="0.28592992"
                           z3="7.70587"
                           zFract="0.34726572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1129"
                           xFract="0.79253813"
                           y3="3.50491"
                           yFract="0.78145289"
                           z3="7.93841"
                           zFract="0.35080035"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38788"
                           xFract="0.42291781"
                           y3="2.08944"
                           yFract="0.46586045"
                           z3="10.52596"
                           zFract="0.48302934"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97401"
                           xFract="0.93545971"
                           y3="1.97628"
                           yFract="0.44063035"
                           z3="10.6627"
                           zFract="0.48220325"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34837"
                           xFract="0.94776831"
                           y3="4.25784"
                           yFract="0.94932577"
                           z3="8.83164"
                           zFract="0.38809334"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77377"
                           xFract="0.44960237"
                           y3="4.26163"
                           yFract="0.95017079"
                           z3="8.67188"
                           zFract="0.38798343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07042"
                           xFract="0.13865224"
                           y3="0.61489"
                           yFract="0.13709555"
                           z3="5.32968"
                           zFract="0.24717659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35882"
                           xFract="0.13989872"
                           y3="2.84642"
                           yFract="0.63463631"
                           z3="5.55001"
                           zFract="0.25012046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65622"
                           xFract="0.63828933"
                           y3="0.61735"
                           yFract="0.13764403"
                           z3="5.48496"
                           zFract="0.24703251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94356"
                           xFract="0.6396574"
                           y3="2.84594"
                           yFract="0.63452929"
                           z3="5.70906"
                           zFract="0.25016211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23473"
                           xFract="0.28954764"
                           y3="1.28298"
                           yFract="0.28605255"
                           z3="7.54785"
                           zFract="0.34728698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52285"
                           xFract="0.29239037"
                           y3="3.49965"
                           yFract="0.78028013"
                           z3="7.79541"
                           zFract="0.35154036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82446"
                           xFract="0.79047206"
                           y3="1.28069"
                           yFract="0.28554197"
                           z3="7.70353"
                           zFract="0.34715835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10934"
                           xFract="0.79198315"
                           y3="3.50371"
                           yFract="0.78118534"
                           z3="7.94232"
                           zFract="0.35099698"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38606"
                           xFract="0.42218723"
                           y3="2.09285"
                           yFract="0.46662074"
                           z3="10.52822"
                           zFract="0.48313545"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97166"
                           xFract="0.93497873"
                           y3="1.97652"
                           yFract="0.44068386"
                           z3="10.66094"
                           zFract="0.48212665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34876"
                           xFract="0.9475605"
                           y3="4.26039"
                           yFract="0.94989432"
                           z3="8.83358"
                           zFract="0.38817942"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77434"
                           xFract="0.44961928"
                           y3="4.26247"
                           yFract="0.95035807"
                           z3="8.67293"
                           zFract="0.38802989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07012"
                           xFract="0.13864311"
                           y3="0.61445"
                           yFract="0.13699745"
                           z3="5.32977"
                           zFract="0.24718243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35898"
                           xFract="0.13990078"
                           y3="2.84668"
                           yFract="0.63469428"
                           z3="5.55107"
                           zFract="0.25016954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65619"
                           xFract="0.63826687"
                           y3="0.6175"
                           yFract="0.13767748"
                           z3="5.48451"
                           zFract="0.24701113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94252"
                           xFract="0.639463"
                           y3="2.84588"
                           yFract="0.63451591"
                           z3="5.70941"
                           zFract="0.25018171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23465"
                           xFract="0.28955217"
                           y3="1.2828"
                           yFract="0.28601241"
                           z3="7.54751"
                           zFract="0.34727148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52306"
                           xFract="0.29245874"
                           y3="3.4994"
                           yFract="0.78022439"
                           z3="7.7979"
                           zFract="0.35165758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82445"
                           xFract="0.79056564"
                           y3="1.27983"
                           yFract="0.28535022"
                           z3="7.70238"
                           zFract="0.3471056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1076"
                           xFract="0.79171229"
                           y3="3.50312"
                           yFract="0.7810538"
                           z3="7.94425"
                           zFract="0.35109398"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38517"
                           xFract="0.42182969"
                           y3="2.09452"
                           yFract="0.46699308"
                           z3="10.52934"
                           zFract="0.48318804"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9705"
                           xFract="0.93474114"
                           y3="1.97664"
                           yFract="0.44071062"
                           z3="10.66008"
                           zFract="0.48208925"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34895"
                           xFract="0.94745729"
                           y3="4.26165"
                           yFract="0.95017525"
                           z3="8.83453"
                           zFract="0.38822156"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77462"
                           xFract="0.44962787"
                           y3="4.26288"
                           yFract="0.95044949"
                           z3="8.67345"
                           zFract="0.38805291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07029"
                           xFract="0.13863044"
                           y3="0.61486"
                           yFract="0.13708886"
                           z3="5.32926"
                           zFract="0.24715721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35736"
                           xFract="0.13959425"
                           y3="2.84662"
                           yFract="0.6346809"
                           z3="5.55383"
                           zFract="0.25030445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65622"
                           xFract="0.63829488"
                           y3="0.6173"
                           yFract="0.13763288"
                           z3="5.48525"
                           zFract="0.24704626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94181"
                           xFract="0.63934684"
                           y3="2.84569"
                           yFract="0.63447355"
                           z3="5.71065"
                           zFract="0.25024254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23498"
                           xFract="0.2896926"
                           y3="1.28211"
                           yFract="0.28585857"
                           z3="7.54571"
                           zFract="0.34718681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52145"
                           xFract="0.29233406"
                           y3="3.49772"
                           yFract="0.77984981"
                           z3="7.80219"
                           zFract="0.3518673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82334"
                           xFract="0.79055984"
                           y3="1.27795"
                           yFract="0.28493106"
                           z3="7.70101"
                           zFract="0.34704734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1071"
                           xFract="0.79176222"
                           y3="3.5018"
                           yFract="0.78075949"
                           z3="7.94708"
                           zFract="0.35123106"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38013"
                           xFract="0.42032999"
                           y3="2.09925"
                           yFract="0.46804768"
                           z3="10.53122"
                           zFract="0.48328332"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97049"
                           xFract="0.93458483"
                           y3="1.97803"
                           yFract="0.44102053"
                           z3="10.65749"
                           zFract="0.48196484"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34894"
                           xFract="0.9471566"
                           y3="4.26434"
                           yFract="0.95077501"
                           z3="8.83438"
                           zFract="0.38821003"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77435"
                           xFract="0.44939575"
                           y3="4.2645"
                           yFract="0.95081068"
                           z3="8.67501"
                           zFract="0.38812454"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07031"
                           xFract="0.13862876"
                           y3="0.61491"
                           yFract="0.13710001"
                           z3="5.32921"
                           zFract="0.24715471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3572"
                           xFract="0.13956443"
                           y3="2.84661"
                           yFract="0.63467867"
                           z3="5.55412"
                           zFract="0.2503186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65623"
                           xFract="0.63829903"
                           y3="0.61728"
                           yFract="0.13762842"
                           z3="5.48533"
                           zFract="0.24705004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94174"
                           xFract="0.63933552"
                           y3="2.84567"
                           yFract="0.63446909"
                           z3="5.71078"
                           zFract="0.25024891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23501"
                           xFract="0.28970618"
                           y3="1.28204"
                           yFract="0.28584297"
                           z3="7.54553"
                           zFract="0.34717835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52129"
                           xFract="0.29232201"
                           y3="3.49755"
                           yFract="0.77981191"
                           z3="7.80263"
                           zFract="0.35188879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82323"
                           xFract="0.79056078"
                           y3="1.27775"
                           yFract="0.28488647"
                           z3="7.70087"
                           zFract="0.34704139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10705"
                           xFract="0.79176811"
                           y3="3.50166"
                           yFract="0.78072827"
                           z3="7.94736"
                           zFract="0.35124464"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37962"
                           xFract="0.42017808"
                           y3="2.09973"
                           yFract="0.4681547"
                           z3="10.53141"
                           zFract="0.48329295"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97049"
                           xFract="0.93456928"
                           y3="1.97817"
                           yFract="0.44105174"
                           z3="10.65723"
                           zFract="0.48195235"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34894"
                           xFract="0.9471255"
                           y3="4.26462"
                           yFract="0.95083744"
                           z3="8.83436"
                           zFract="0.38820862"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77432"
                           xFract="0.44937107"
                           y3="4.26467"
                           yFract="0.95084858"
                           z3="8.67518"
                           zFract="0.38813236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07081"
                           xFract="0.13867544"
                           y3="0.61536"
                           yFract="0.13720034"
                           z3="5.32843"
                           zFract="0.24711574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35555"
                           xFract="0.13922211"
                           y3="2.84682"
                           yFract="0.63472549"
                           z3="5.5552"
                           zFract="0.25037393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65619"
                           xFract="0.63836349"
                           y3="0.61663"
                           yFract="0.1374835"
                           z3="5.4861"
                           zFract="0.24708755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94183"
                           xFract="0.63930628"
                           y3="2.84609"
                           yFract="0.63456273"
                           z3="5.71207"
                           zFract="0.25030877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23472"
                           xFract="0.2898267"
                           y3="1.28045"
                           yFract="0.28548846"
                           z3="7.54378"
                           zFract="0.34709933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52054"
                           xFract="0.29240913"
                           y3="3.49546"
                           yFract="0.77934593"
                           z3="7.80489"
                           zFract="0.352001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82249"
                           xFract="0.79034109"
                           y3="1.27844"
                           yFract="0.28504031"
                           z3="7.70011"
                           zFract="0.34700654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1076"
                           xFract="0.7919855"
                           y3="3.50066"
                           yFract="0.78050532"
                           z3="7.94897"
                           zFract="0.35132064"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37759"
                           xFract="0.41934471"
                           y3="2.1037"
                           yFract="0.46903985"
                           z3="10.53317"
                           zFract="0.48337516"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96626"
                           xFract="0.93364155"
                           y3="1.97916"
                           yFract="0.44127247"
                           z3="10.65547"
                           zFract="0.48187992"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34794"
                           xFract="0.94678224"
                           y3="4.26597"
                           yFract="0.95113843"
                           z3="8.83386"
                           zFract="0.38818567"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77337"
                           xFract="0.4490086"
                           y3="4.26628"
                           yFract="0.95120755"
                           z3="8.67629"
                           zFract="0.38818475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07181"
                           xFract="0.1387666"
                           y3="0.61628"
                           yFract="0.13740547"
                           z3="5.32684"
                           zFract="0.24703635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35221"
                           xFract="0.13852863"
                           y3="2.84725"
                           yFract="0.63482136"
                           z3="5.55741"
                           zFract="0.25048705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65612"
                           xFract="0.63849323"
                           y3="0.61534"
                           yFract="0.13719588"
                           z3="5.48767"
                           zFract="0.24716393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94201"
                           xFract="0.63924556"
                           y3="2.84695"
                           yFract="0.63475448"
                           z3="5.71468"
                           zFract="0.25042987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23414"
                           xFract="0.29007219"
                           y3="1.27723"
                           yFract="0.28477053"
                           z3="7.54026"
                           zFract="0.34694042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51903"
                           xFract="0.292587"
                           y3="3.49123"
                           yFract="0.77840281"
                           z3="7.80945"
                           zFract="0.35222743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82101"
                           xFract="0.78990058"
                           y3="1.27983"
                           yFract="0.28535022"
                           z3="7.69859"
                           zFract="0.34693683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10872"
                           xFract="0.7924286"
                           y3="3.49862"
                           yFract="0.78005048"
                           z3="7.95222"
                           zFract="0.35147405"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37349"
                           xFract="0.41765912"
                           y3="2.11174"
                           yFract="0.47083244"
                           z3="10.53673"
                           zFract="0.48354142"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9577"
                           xFract="0.93176342"
                           y3="1.98117"
                           yFract="0.44172062"
                           z3="10.65192"
                           zFract="0.48173388"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3459"
                           xFract="0.94608243"
                           y3="4.26872"
                           yFract="0.95175157"
                           z3="8.83285"
                           zFract="0.38813934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77143"
                           xFract="0.44827037"
                           y3="4.26955"
                           yFract="0.95193663"
                           z3="8.67854"
                           zFract="0.38829097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07118"
                           xFract="0.13870921"
                           y3="0.6157"
                           yFract="0.13727615"
                           z3="5.32784"
                           zFract="0.24708628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35431"
                           xFract="0.13896461"
                           y3="2.84698"
                           yFract="0.63476117"
                           z3="5.55602"
                           zFract="0.25041591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65616"
                           xFract="0.638411"
                           y3="0.61615"
                           yFract="0.13737648"
                           z3="5.48669"
                           zFract="0.24711625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9419"
                           xFract="0.63928427"
                           y3="2.84641"
                           yFract="0.63463408"
                           z3="5.71304"
                           zFract="0.25035377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23451"
                           xFract="0.28991826"
                           y3="1.27926"
                           yFract="0.28522314"
                           z3="7.54248"
                           zFract="0.34704063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51998"
                           xFract="0.29247524"
                           y3="3.49389"
                           yFract="0.77899588"
                           z3="7.80658"
                           zFract="0.35208492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82194"
                           xFract="0.790177"
                           y3="1.27896"
                           yFract="0.28515625"
                           z3="7.69955"
                           zFract="0.34698086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10802"
                           xFract="0.79215111"
                           y3="3.4999"
                           yFract="0.78033587"
                           z3="7.95017"
                           zFract="0.35137728"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37607"
                           xFract="0.41871988"
                           y3="2.10668"
                           yFract="0.46970427"
                           z3="10.53449"
                           zFract="0.48343681"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96309"
                           xFract="0.9329454"
                           y3="1.97991"
                           yFract="0.44143969"
                           z3="10.65415"
                           zFract="0.48182557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34718"
                           xFract="0.94652203"
                           y3="4.26699"
                           yFract="0.95136585"
                           z3="8.83349"
                           zFract="0.38816872"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77265"
                           xFract="0.44873502"
                           y3="4.26749"
                           yFract="0.95147733"
                           z3="8.67712"
                           zFract="0.38822394"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07114"
                           xFract="0.13872036"
                           y3="0.61553"
                           yFract="0.13723825"
                           z3="5.32751"
                           zFract="0.24707112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35399"
                           xFract="0.1388872"
                           y3="2.84712"
                           yFract="0.63479238"
                           z3="5.55608"
                           zFract="0.25041943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65619"
                           xFract="0.63843013"
                           y3="0.61603"
                           yFract="0.13734973"
                           z3="5.48669"
                           zFract="0.24711637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94163"
                           xFract="0.63919764"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.71344"
                           zFract="0.25037289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23413"
                           xFract="0.28996252"
                           y3="1.2782"
                           yFract="0.2849868"
                           z3="7.54164"
                           zFract="0.34700389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51979"
                           xFract="0.29250847"
                           y3="3.49326"
                           yFract="0.77885542"
                           z3="7.80753"
                           zFract="0.35213132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82189"
                           xFract="0.79013291"
                           y3="1.27927"
                           yFract="0.28522537"
                           z3="7.6992"
                           zFract="0.34696398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10771"
                           xFract="0.79212005"
                           y3="3.49964"
                           yFract="0.7802779"
                           z3="7.95111"
                           zFract="0.35142292"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37433"
                           xFract="0.41806696"
                           y3="2.10953"
                           yFract="0.4703397"
                           z3="10.53596"
                           zFract="0.48350638"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.96116"
                           xFract="0.93250119"
                           y3="1.98055"
                           yFract="0.44158239"
                           z3="10.6532"
                           zFract="0.48178528"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34661"
                           xFract="0.94635852"
                           y3="4.26747"
                           yFract="0.95147287"
                           z3="8.83328"
                           zFract="0.38815966"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77212"
                           xFract="0.44858258"
                           y3="4.26794"
                           yFract="0.95157766"
                           z3="8.67745"
                           zFract="0.38824027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07108"
                           xFract="0.13873542"
                           y3="0.61529"
                           yFract="0.13718474"
                           z3="5.32705"
                           zFract="0.24705001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35354"
                           xFract="0.13877799"
                           y3="2.84732"
                           yFract="0.63483697"
                           z3="5.55617"
                           zFract="0.25042463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65623"
                           xFract="0.63845785"
                           y3="0.61585"
                           yFract="0.13730959"
                           z3="5.4867"
                           zFract="0.24711702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94127"
                           xFract="0.63907918"
                           y3="2.84716"
                           yFract="0.6348013"
                           z3="5.7140"
                           zFract="0.25039959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2336"
                           xFract="0.29002443"
                           y3="1.27672"
                           yFract="0.28465682"
                           z3="7.54046"
                           zFract="0.34695226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51954"
                           xFract="0.2925601"
                           y3="3.49236"
                           yFract="0.77865475"
                           z3="7.80886"
                           zFract="0.35219625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82182"
                           xFract="0.7900694"
                           y3="1.27972"
                           yFract="0.2853257"
                           z3="7.69871"
                           zFract="0.34694033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.79207883"
                           y3="3.49928"
                           yFract="0.78019763"
                           z3="7.95244"
                           zFract="0.35148745"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37189"
                           xFract="0.41715099"
                           y3="2.11353"
                           yFract="0.47123154"
                           z3="10.53803"
                           zFract="0.48360434"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95846"
                           xFract="0.93187925"
                           y3="1.98145"
                           yFract="0.44178305"
                           z3="10.65186"
                           zFract="0.48172839"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34581"
                           xFract="0.94612833"
                           y3="4.26815"
                           yFract="0.95162448"
                           z3="8.83298"
                           zFract="0.38814669"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.77139"
                           xFract="0.44837259"
                           y3="4.26856"
                           yFract="0.9517159"
                           z3="8.6779"
                           zFract="0.38826256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07096"
                           xFract="0.13876553"
                           y3="0.61481"
                           yFract="0.13707771"
                           z3="5.32613"
                           zFract="0.24700778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35263"
                           xFract="0.13855874"
                           y3="2.84771"
                           yFract="0.63492393"
                           z3="5.55635"
                           zFract="0.25043509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6563"
                           xFract="0.63851137"
                           y3="0.61549"
                           yFract="0.13722933"
                           z3="5.48672"
                           zFract="0.24711837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94054"
                           xFract="0.63884142"
                           y3="2.84803"
                           yFract="0.63499527"
                           z3="5.71513"
                           zFract="0.25045353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23255"
                           xFract="0.29015129"
                           y3="1.27375"
                           yFract="0.28399463"
                           z3="7.53812"
                           zFract="0.34684992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51902"
                           xFract="0.29265837"
                           y3="3.49057"
                           yFract="0.77825565"
                           z3="7.81151"
                           zFract="0.35232569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82168"
                           xFract="0.7899446"
                           y3="1.2806"
                           yFract="0.2855219"
                           z3="7.69774"
                           zFract="0.34689353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10644"
                           xFract="0.79199558"
                           y3="3.49855"
                           yFract="0.78003487"
                           z3="7.95508"
                           zFract="0.35161559"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3670"
                           xFract="0.41531823"
                           y3="2.12152"
                           yFract="0.47301299"
                           z3="10.54217"
                           zFract="0.48380031"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95305"
                           xFract="0.93063232"
                           y3="1.98326"
                           yFract="0.44218661"
                           z3="10.64917"
                           zFract="0.48161414"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3442"
                           xFract="0.94566603"
                           y3="4.26951"
                           yFract="0.95192771"
                           z3="8.83238"
                           zFract="0.38812077"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76991"
                           xFract="0.44794763"
                           y3="4.26981"
                           yFract="0.9519946"
                           z3="8.6788"
                           zFract="0.38830718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07033"
                           xFract="0.13871259"
                           y3="0.61419"
                           yFract="0.13693948"
                           z3="5.32603"
                           zFract="0.24700592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35301"
                           xFract="0.13863998"
                           y3="2.84764"
                           yFract="0.63490832"
                           z3="5.55614"
                           zFract="0.25042421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65637"
                           xFract="0.63848714"
                           y3="0.61583"
                           yFract="0.13730513"
                           z3="5.4861"
                           zFract="0.24708836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93977"
                           xFract="0.6386659"
                           y3="2.84827"
                           yFract="0.63504878"
                           z3="5.7149"
                           zFract="0.2504445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23206"
                           xFract="0.29008655"
                           y3="1.27348"
                           yFract="0.28393443"
                           z3="7.53718"
                           zFract="0.34680746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51799"
                           xFract="0.29248256"
                           y3="3.49036"
                           yFract="0.77820883"
                           z3="7.81226"
                           zFract="0.35236437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82185"
                           xFract="0.79004521"
                           y3="1.27999"
                           yFract="0.2853859"
                           z3="7.69746"
                           zFract="0.34688086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10548"
                           xFract="0.79183553"
                           y3="3.49832"
                           yFract="0.77998359"
                           z3="7.95632"
                           zFract="0.35167721"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3634"
                           xFract="0.41403028"
                           y3="2.12685"
                           yFract="0.47420136"
                           z3="10.54456"
                           zFract="0.48391448"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95179"
                           xFract="0.93025767"
                           y3="1.98444"
                           yFract="0.4424497"
                           z3="10.64782"
                           zFract="0.48155216"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3436"
                           xFract="0.94550561"
                           y3="4.26991"
                           yFract="0.95201689"
                           z3="8.83227"
                           zFract="0.38811665"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76922"
                           xFract="0.44785089"
                           y3="4.26948"
                           yFract="0.95192102"
                           z3="8.67926"
                           zFract="0.38833141"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06997"
                           xFract="0.13868297"
                           y3="0.61383"
                           yFract="0.13685921"
                           z3="5.32597"
                           zFract="0.24700473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35322"
                           xFract="0.13868502"
                           y3="2.8476"
                           yFract="0.6348994"
                           z3="5.55602"
                           zFract="0.25041802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6564"
                           xFract="0.63847073"
                           y3="0.61603"
                           yFract="0.13734973"
                           z3="5.48574"
                           zFract="0.24707097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93934"
                           xFract="0.63856722"
                           y3="2.84841"
                           yFract="0.63508"
                           z3="5.71477"
                           zFract="0.25043938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23178"
                           xFract="0.29004907"
                           y3="1.27333"
                           yFract="0.28390099"
                           z3="7.53665"
                           zFract="0.34678353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51741"
                           xFract="0.29238265"
                           y3="3.49025"
                           yFract="0.77818431"
                           z3="7.81269"
                           zFract="0.3523865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82194"
                           xFract="0.79010037"
                           y3="1.27965"
                           yFract="0.28531009"
                           z3="7.6973"
                           zFract="0.34687362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10493"
                           xFract="0.79174364"
                           y3="3.49819"
                           yFract="0.77995461"
                           z3="7.95702"
                           zFract="0.35171202"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36135"
                           xFract="0.41329744"
                           y3="2.12988"
                           yFract="0.47487693"
                           z3="10.54592"
                           zFract="0.48397946"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.95108"
                           xFract="0.93004488"
                           y3="1.98512"
                           yFract="0.44260131"
                           z3="10.64705"
                           zFract="0.48151676"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34325"
                           xFract="0.9454124"
                           y3="4.27014"
                           yFract="0.95206817"
                           z3="8.83221"
                           zFract="0.38811444"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76883"
                           xFract="0.44779548"
                           y3="4.2693"
                           yFract="0.95188089"
                           z3="8.67952"
                           zFract="0.3883451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="1.06925"
                           xFract="0.13862263"
                           y3="0.61312"
                           yFract="0.13670091"
                           z3="5.32586"
                           zFract="0.24700281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35365"
                           xFract="0.13877704"
                           y3="2.84752"
                           yFract="0.63488156"
                           z3="5.55578"
                           zFract="0.25040559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65647"
                           xFract="0.63844095"
                           y3="0.61642"
                           yFract="0.13743668"
                           z3="5.48504"
                           zFract="0.24703711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93847"
                           xFract="0.63836904"
                           y3="2.84868"
                           yFract="0.6351402"
                           z3="5.71452"
                           zFract="0.25042965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23123"
                           xFract="0.28997606"
                           y3="1.27303"
                           yFract="0.2838341"
                           z3="7.5356"
                           zFract="0.34673611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51624"
                           xFract="0.29218311"
                           y3="3.49001"
                           yFract="0.7781308"
                           z3="7.81354"
                           zFract="0.35243036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82213"
                           xFract="0.79021485"
                           y3="1.27895"
                           yFract="0.28515402"
                           z3="7.69697"
                           zFract="0.34685868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10384"
                           xFract="0.79156067"
                           y3="3.49794"
                           yFract="0.77989887"
                           z3="7.95844"
                           zFract="0.35178254"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35725"
                           xFract="0.41183286"
                           y3="2.13593"
                           yFract="0.47622583"
                           z3="10.54863"
                           zFract="0.48410896"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94965"
                           xFract="0.92961849"
                           y3="1.98647"
                           yFract="0.44290231"
                           z3="10.64551"
                           zFract="0.48144603"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34257"
                           xFract="0.94523095"
                           y3="4.27059"
                           yFract="0.9521685"
                           z3="8.83209"
                           zFract="0.38811"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76805"
                           xFract="0.44768689"
                           y3="4.26892"
                           yFract="0.95179616"
                           z3="8.68003"
                           zFract="0.38837203"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.06876"
                           xFract="0.1384968"
                           y3="0.6134"
                           yFract="0.13676334"
                           z3="5.3262"
                           zFract="0.24701978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35351"
                           xFract="0.13877441"
                           y3="2.8473"
                           yFract="0.63483251"
                           z3="5.55567"
                           zFract="0.25040118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65629"
                           xFract="0.63839171"
                           y3="0.61655"
                           yFract="0.13746566"
                           z3="5.4847"
                           zFract="0.24702138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93866"
                           xFract="0.63843021"
                           y3="2.84846"
                           yFract="0.63509115"
                           z3="5.71404"
                           zFract="0.25040684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23139"
                           xFract="0.28986261"
                           y3="1.27433"
                           yFract="0.28412395"
                           z3="7.53587"
                           zFract="0.34674621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5157"
                           xFract="0.29202651"
                           y3="3.49048"
                           yFract="0.77823559"
                           z3="7.81265"
                           zFract="0.35238917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8219"
                           xFract="0.79022591"
                           y3="1.27845"
                           yFract="0.28504254"
                           z3="7.69682"
                           zFract="0.34685311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1029"
                           xFract="0.79140116"
                           y3="3.49774"
                           yFract="0.77985427"
                           z3="7.95805"
                           zFract="0.3517672"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35697"
                           xFract="0.41146442"
                           y3="2.13876"
                           yFract="0.47685681"
                           z3="10.55002"
                           zFract="0.48417058"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94846"
                           xFract="0.92944618"
                           y3="1.98595"
                           yFract="0.44278637"
                           z3="10.64548"
                           zFract="0.48144891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34229"
                           xFract="0.94519015"
                           y3="4.27047"
                           yFract="0.95214175"
                           z3="8.83271"
                           zFract="0.38814024"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76767"
                           xFract="0.44767784"
                           y3="4.26834"
                           yFract="0.95166685"
                           z3="8.67995"
                           zFract="0.38837032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <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="1.06818"
                           xFract="0.13834802"
                           y3="0.61373"
                           yFract="0.13683692"
                           z3="5.3266"
                           zFract="0.24703977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35334"
                           xFract="0.13877264"
                           y3="2.84702"
                           yFract="0.63477008"
                           z3="5.55553"
                           zFract="0.25039554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65607"
                           xFract="0.6383303"
                           y3="0.61672"
                           yFract="0.13750357"
                           z3="5.4843"
                           zFract="0.24700287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93889"
                           xFract="0.63850466"
                           y3="2.84819"
                           yFract="0.63503095"
                           z3="5.71345"
                           zFract="0.25037881"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23158"
                           xFract="0.28972276"
                           y3="1.27592"
                           yFract="0.28447845"
                           z3="7.53621"
                           zFract="0.34675904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51505"
                           xFract="0.29183754"
                           y3="3.49105"
                           yFract="0.77836267"
                           z3="7.81159"
                           zFract="0.35234011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82163"
                           xFract="0.79024035"
                           y3="1.27785"
                           yFract="0.28490876"
                           z3="7.69664"
                           zFract="0.3468464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10176"
                           xFract="0.79120742"
                           y3="3.4975"
                           yFract="0.77980076"
                           z3="7.95758"
                           zFract="0.35174873"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35663"
                           xFract="0.41101886"
                           y3="2.14218"
                           yFract="0.47761933"
                           z3="10.55171"
                           zFract="0.48424553"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94703"
                           xFract="0.92923858"
                           y3="1.98533"
                           yFract="0.44264813"
                           z3="10.64544"
                           zFract="0.48145219"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34194"
                           xFract="0.94513803"
                           y3="4.27033"
                           yFract="0.95211053"
                           z3="8.83346"
                           zFract="0.38817684"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76721"
                           xFract="0.44766665"
                           y3="4.26764"
                           yFract="0.95151077"
                           z3="8.67986"
                           zFract="0.38836857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="1.0670"
                           xFract="0.1380477"
                           y3="0.61438"
                           yFract="0.13698184"
                           z3="5.32741"
                           zFract="0.24708028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3530"
                           xFract="0.13876688"
                           y3="2.84648"
                           yFract="0.63464969"
                           z3="5.55524"
                           zFract="0.25038375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65564"
                           xFract="0.6382094"
                           y3="0.61706"
                           yFract="0.13757937"
                           z3="5.48348"
                           zFract="0.24696488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93936"
                           xFract="0.6386555"
                           y3="2.84765"
                           yFract="0.63491055"
                           z3="5.71229"
                           zFract="0.25032366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23197"
                           xFract="0.2894472"
                           y3="1.27908"
                           yFract="0.28518301"
                           z3="7.53688"
                           zFract="0.34678422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51375"
                           xFract="0.29146071"
                           y3="3.49218"
                           yFract="0.77861462"
                           z3="7.80945"
                           zFract="0.35224108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82108"
                           xFract="0.79026841"
                           y3="1.27664"
                           yFract="0.28463898"
                           z3="7.69628"
                           zFract="0.34683304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09947"
                           xFract="0.79081911"
                           y3="3.49701"
                           yFract="0.77969151"
                           z3="7.95664"
                           zFract="0.35171183"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35595"
                           xFract="0.41012773"
                           y3="2.14902"
                           yFract="0.47914437"
                           z3="10.55508"
                           zFract="0.48439496"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94416"
                           xFract="0.92882255"
                           y3="1.98408"
                           yFract="0.44236943"
                           z3="10.64537"
                           zFract="0.48145926"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34125"
                           xFract="0.94503684"
                           y3="4.27004"
                           yFract="0.95204588"
                           z3="8.83495"
                           zFract="0.38824957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7663"
                           xFract="0.44764732"
                           y3="4.26623"
                           yFract="0.9511964"
                           z3="8.67966"
                           zFract="0.38836412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="1.0679"
                           xFract="0.13827723"
                           y3="0.61388"
                           yFract="0.13687036"
                           z3="5.32679"
                           zFract="0.24704928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35326"
                           xFract="0.1387705"
                           y3="2.8469"
                           yFract="0.63474333"
                           z3="5.55546"
                           zFract="0.25039267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65597"
                           xFract="0.63830208"
                           y3="0.6168"
                           yFract="0.1375214"
                           z3="5.4841"
                           zFract="0.2469936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9390"
                           xFract="0.63854036"
                           y3="2.84806"
                           yFract="0.63500196"
                           z3="5.71318"
                           zFract="0.25036598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23167"
                           xFract="0.28965686"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.53637"
                           zFract="0.34676507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51474"
                           xFract="0.29174873"
                           y3="3.49131"
                           yFract="0.77842064"
                           z3="7.81108"
                           zFract="0.35231653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8215"
                           xFract="0.79024743"
                           y3="1.27756"
                           yFract="0.28484411"
                           z3="7.69656"
                           zFract="0.34684349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10121"
                           xFract="0.79111441"
                           y3="3.49738"
                           yFract="0.77977401"
                           z3="7.95736"
                           zFract="0.35174014"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35647"
                           xFract="0.410808"
                           y3="2.1438"
                           yFract="0.47798052"
                           z3="10.55251"
                           zFract="0.48428101"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94635"
                           xFract="0.92914043"
                           y3="1.98503"
                           yFract="0.44258125"
                           z3="10.64542"
                           zFract="0.48145371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34178"
                           xFract="0.94511488"
                           y3="4.27026"
                           yFract="0.95209493"
                           z3="8.83381"
                           zFract="0.38819392"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7670"
                           xFract="0.44766381"
                           y3="4.2673"
                           yFract="0.95143497"
                           z3="8.67981"
                           zFract="0.38836739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="1.06745"
                           xFract="0.13816246"
                           y3="0.61413"
                           yFract="0.1369261"
                           z3="5.3271"
                           zFract="0.24706478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35313"
                           xFract="0.13876869"
                           y3="2.84669"
                           yFract="0.63469651"
                           z3="5.55535"
                           zFract="0.25038821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6558"
                           xFract="0.63825477"
                           y3="0.61693"
                           yFract="0.13755039"
                           z3="5.48379"
                           zFract="0.24697926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93918"
                           xFract="0.63859738"
                           y3="2.84786"
                           yFract="0.63495737"
                           z3="5.71273"
                           zFract="0.25034458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23182"
                           xFract="0.28955259"
                           y3="1.27787"
                           yFract="0.28491322"
                           z3="7.53663"
                           zFract="0.34677489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51425"
                           xFract="0.29160513"
                           y3="3.49175"
                           yFract="0.77851875"
                           z3="7.81027"
                           zFract="0.35227901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82129"
                           xFract="0.79025792"
                           y3="1.2771"
                           yFract="0.28474155"
                           z3="7.69642"
                           zFract="0.34683826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10034"
                           xFract="0.79096621"
                           y3="3.4972"
                           yFract="0.77973388"
                           z3="7.9570"
                           zFract="0.35172598"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35621"
                           xFract="0.41046787"
                           y3="2.14641"
                           yFract="0.47856245"
                           z3="10.55379"
                           zFract="0.48433775"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94525"
                           xFract="0.92898108"
                           y3="1.98455"
                           yFract="0.44247423"
                           z3="10.6454"
                           zFract="0.48145674"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34151"
                           xFract="0.94507489"
                           y3="4.27015"
                           yFract="0.9520704"
                           z3="8.83438"
                           zFract="0.38822176"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76665"
                           xFract="0.44765501"
                           y3="4.26677"
                           yFract="0.9513168"
                           z3="8.67974"
                           zFract="0.38836598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="1.06777"
                           xFract="0.13824321"
                           y3="0.61396"
                           yFract="0.1368882"
                           z3="5.32688"
                           zFract="0.24705377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35322"
                           xFract="0.13877054"
                           y3="2.84683"
                           yFract="0.63472772"
                           z3="5.55543"
                           zFract="0.25039148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65592"
                           xFract="0.63828797"
                           y3="0.61684"
                           yFract="0.13753032"
                           z3="5.48401"
                           zFract="0.24698943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93905"
                           xFract="0.63855669"
                           y3="2.8480"
                           yFract="0.63498858"
                           z3="5.71304"
                           zFract="0.25035933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23172"
                           xFract="0.28962766"
                           y3="1.27702"
                           yFract="0.28472371"
                           z3="7.53645"
                           zFract="0.34676811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5146"
                           xFract="0.29170723"
                           y3="3.49144"
                           yFract="0.77844963"
                           z3="7.81084"
                           zFract="0.3523054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82144"
                           xFract="0.79025026"
                           y3="1.27743"
                           yFract="0.28481512"
                           z3="7.69652"
                           zFract="0.34684199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10096"
                           xFract="0.79107163"
                           y3="3.49733"
                           yFract="0.77976286"
                           z3="7.95725"
                           zFract="0.35173576"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35639"
                           xFract="0.41070591"
                           y3="2.14458"
                           yFract="0.47815443"
                           z3="10.55289"
                           zFract="0.48429785"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94602"
                           xFract="0.92909218"
                           y3="1.98489"
                           yFract="0.44255003"
                           z3="10.64542"
                           zFract="0.4814549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3417"
                           xFract="0.94510385"
                           y3="4.27022"
                           yFract="0.95208601"
                           z3="8.83398"
                           zFract="0.38820224"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76689"
                           xFract="0.4476592"
                           y3="4.26715"
                           yFract="0.95140152"
                           z3="8.67979"
                           zFract="0.38836701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="1.06772"
                           xFract="0.138208"
                           y3="0.61419"
                           yFract="0.13693948"
                           z3="5.32709"
                           zFract="0.24706343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35271"
                           xFract="0.13864418"
                           y3="2.84708"
                           yFract="0.63478346"
                           z3="5.55495"
                           zFract="0.25036991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65503"
                           xFract="0.638147"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.48412"
                           zFract="0.24699766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93908"
                           xFract="0.63856472"
                           y3="2.84798"
                           yFract="0.63498413"
                           z3="5.71259"
                           zFract="0.25033806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23183"
                           xFract="0.28961005"
                           y3="1.27737"
                           yFract="0.28480174"
                           z3="7.5382"
                           zFract="0.34684972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51417"
                           xFract="0.29147972"
                           y3="3.49274"
                           yFract="0.77873948"
                           z3="7.80901"
                           zFract="0.35221818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82045"
                           xFract="0.79007664"
                           y3="1.27727"
                           yFract="0.28477945"
                           z3="7.69667"
                           zFract="0.34685219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10019"
                           xFract="0.79083614"
                           y3="3.49811"
                           yFract="0.77993677"
                           z3="7.95635"
                           zFract="0.35169424"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35664"
                           xFract="0.41045215"
                           y3="2.1473"
                           yFract="0.47876088"
                           z3="10.55552"
                           zFract="0.48441659"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94683"
                           xFract="0.92940982"
                           y3="1.98344"
                           yFract="0.44222674"
                           z3="10.64538"
                           zFract="0.48145309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34056"
                           xFract="0.94495676"
                           y3="4.26956"
                           yFract="0.95193886"
                           z3="8.83452"
                           zFract="0.38823209"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76609"
                           xFract="0.44748122"
                           y3="4.26736"
                           yFract="0.95144834"
                           z3="8.67857"
                           zFract="0.38831145"/>
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                  <bondArray>
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                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.06769"
                           xFract="0.13818443"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.32723"
                           zFract="0.24706985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35236"
                           xFract="0.13855652"
                           y3="2.84726"
                           yFract="0.63482359"
                           z3="5.55463"
                           zFract="0.25035553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65441"
                           xFract="0.63804824"
                           y3="0.61637"
                           yFract="0.13742553"
                           z3="5.48419"
                           zFract="0.24700306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9391"
                           xFract="0.63856969"
                           y3="2.84797"
                           yFract="0.6349819"
                           z3="5.71229"
                           zFract="0.25032388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23191"
                           xFract="0.28959886"
                           y3="1.27761"
                           yFract="0.28485525"
                           z3="7.53941"
                           zFract="0.34690614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51388"
                           xFract="0.2913237"
                           y3="3.49364"
                           yFract="0.77894014"
                           z3="7.80775"
                           zFract="0.35215811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81977"
                           xFract="0.78995739"
                           y3="1.27716"
                           yFract="0.28475492"
                           z3="7.69677"
                           zFract="0.34685905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09967"
                           xFract="0.79067675"
                           y3="3.49864"
                           yFract="0.78005494"
                           z3="7.95574"
                           zFract="0.3516661"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3568"
                           xFract="0.41027651"
                           y3="2.14916"
                           yFract="0.47917559"
                           z3="10.55733"
                           zFract="0.48449836"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94739"
                           xFract="0.92962803"
                           y3="1.98245"
                           yFract="0.44200601"
                           z3="10.64535"
                           zFract="0.48145172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33978"
                           xFract="0.94485594"
                           y3="4.26911"
                           yFract="0.95183852"
                           z3="8.8349"
                           zFract="0.38825301"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76553"
                           xFract="0.4473574"
                           y3="4.2675"
                           yFract="0.95147956"
                           z3="8.67773"
                           zFract="0.38827323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.06797"
                           xFract="0.13822301"
                           y3="0.61449"
                           yFract="0.13700637"
                           z3="5.32718"
                           zFract="0.24706645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35228"
                           xFract="0.13852551"
                           y3="2.8474"
                           yFract="0.63485481"
                           z3="5.55467"
                           zFract="0.25035741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65399"
                           xFract="0.63794261"
                           y3="0.61659"
                           yFract="0.13747458"
                           z3="5.48472"
                           zFract="0.2470289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9385"
                           xFract="0.63847813"
                           y3="2.84775"
                           yFract="0.63493284"
                           z3="5.71239"
                           zFract="0.25033069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23114"
                           xFract="0.28938558"
                           y3="1.27819"
                           yFract="0.28498457"
                           z3="7.54052"
                           zFract="0.34695973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51333"
                           xFract="0.29116294"
                           y3="3.49413"
                           yFract="0.77904939"
                           z3="7.80648"
                           zFract="0.352099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81934"
                           xFract="0.78977764"
                           y3="1.27803"
                           yFract="0.2849489"
                           z3="7.69728"
                           zFract="0.34688288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10039"
                           xFract="0.79077818"
                           y3="3.49898"
                           yFract="0.78013074"
                           z3="7.95498"
                           zFract="0.35162762"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35708"
                           xFract="0.41041949"
                           y3="2.14836"
                           yFract="0.47899722"
                           z3="10.55944"
                           zFract="0.48459838"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94773"
                           xFract="0.92964268"
                           y3="1.98291"
                           yFract="0.44210857"
                           z3="10.64449"
                           zFract="0.48140942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33895"
                           xFract="0.94475767"
                           y3="4.26855"
                           yFract="0.95171367"
                           z3="8.83462"
                           zFract="0.38824314"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76498"
                           xFract="0.44719665"
                           y3="4.26799"
                           yFract="0.95158881"
                           z3="8.67711"
                           zFract="0.38824476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.06801"
                           xFract="0.13822853"
                           y3="0.61451"
                           yFract="0.13701083"
                           z3="5.32717"
                           zFract="0.24706583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35226"
                           xFract="0.13851942"
                           y3="2.84742"
                           yFract="0.63485927"
                           z3="5.55467"
                           zFract="0.25035744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65393"
                           xFract="0.63792657"
                           y3="0.61663"
                           yFract="0.1374835"
                           z3="5.4848"
                           zFract="0.24703277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93841"
                           xFract="0.63846406"
                           y3="2.84772"
                           yFract="0.63492616"
                           z3="5.7124"
                           zFract="0.25033147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23104"
                           xFract="0.28935625"
                           y3="1.27828"
                           yFract="0.28500464"
                           z3="7.54068"
                           zFract="0.34696741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51326"
                           xFract="0.29114164"
                           y3="3.4942"
                           yFract="0.779065"
                           z3="7.8063"
                           zFract="0.35209059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81928"
                           xFract="0.7897516"
                           y3="1.27816"
                           yFract="0.28497788"
                           z3="7.69735"
                           zFract="0.34688614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10049"
                           xFract="0.79079196"
                           y3="3.49903"
                           yFract="0.78014189"
                           z3="7.95487"
                           zFract="0.35162206"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35712"
                           xFract="0.41044055"
                           y3="2.14824"
                           yFract="0.47897046"
                           z3="10.55974"
                           zFract="0.48461261"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94778"
                           xFract="0.92964457"
                           y3="1.98298"
                           yFract="0.44212418"
                           z3="10.64437"
                           zFract="0.4814035"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33884"
                           xFract="0.94474529"
                           y3="4.26847"
                           yFract="0.95169583"
                           z3="8.83458"
                           zFract="0.3882417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7649"
                           xFract="0.44717341"
                           y3="4.26806"
                           yFract="0.95160442"
                           z3="8.67702"
                           zFract="0.38824063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.06802"
                           xFract="0.13821047"
                           y3="0.61469"
                           yFract="0.13705096"
                           z3="5.32728"
                           zFract="0.24707069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35215"
                           xFract="0.13849149"
                           y3="2.84748"
                           yFract="0.63487265"
                           z3="5.55468"
                           zFract="0.25035812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65382"
                           xFract="0.63787532"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.48536"
                           zFract="0.24705904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93804"
                           xFract="0.63841363"
                           y3="2.84753"
                           yFract="0.63488379"
                           z3="5.71255"
                           zFract="0.25033993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23029"
                           xFract="0.28915128"
                           y3="1.27882"
                           yFract="0.28512504"
                           z3="7.5413"
                           zFract="0.34699791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51314"
                           xFract="0.29106513"
                           y3="3.49468"
                           yFract="0.77917202"
                           z3="7.80559"
                           zFract="0.35205666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81912"
                           xFract="0.78962515"
                           y3="1.27902"
                           yFract="0.28516963"
                           z3="7.69824"
                           zFract="0.34692713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10024"
                           xFract="0.79070143"
                           y3="3.49941"
                           yFract="0.78022662"
                           z3="7.95451"
                           zFract="0.35160517"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35675"
                           xFract="0.41050563"
                           y3="2.14701"
                           yFract="0.47869622"
                           z3="10.55904"
                           zFract="0.48458273"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94853"
                           xFract="0.92977957"
                           y3="1.98307"
                           yFract="0.44214425"
                           z3="10.64392"
                           zFract="0.48137997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33858"
                           xFract="0.94469725"
                           y3="4.26845"
                           yFract="0.95169137"
                           z3="8.83429"
                           zFract="0.38822881"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76461"
                           xFract="0.44710513"
                           y3="4.26817"
                           yFract="0.95162894"
                           z3="8.67659"
                           zFract="0.38822101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.06802"
                           xFract="0.1382038"
                           y3="0.61475"
                           yFract="0.13706434"
                           z3="5.32732"
                           zFract="0.24707247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35212"
                           xFract="0.13848347"
                           y3="2.8475"
                           yFract="0.6348771"
                           z3="5.55469"
                           zFract="0.25035865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65378"
                           xFract="0.63785759"
                           y3="0.61699"
                           yFract="0.13756377"
                           z3="5.48555"
                           zFract="0.24706797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93792"
                           xFract="0.63839821"
                           y3="2.84746"
                           yFract="0.63486819"
                           z3="5.7126"
                           zFract="0.25034275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23003"
                           xFract="0.28907992"
                           y3="1.27901"
                           yFract="0.2851674"
                           z3="7.54152"
                           zFract="0.34700871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51311"
                           xFract="0.29104156"
                           y3="3.49484"
                           yFract="0.77920769"
                           z3="7.80535"
                           zFract="0.35204517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81907"
                           xFract="0.78958217"
                           y3="1.27932"
                           yFract="0.28523652"
                           z3="7.69854"
                           zFract="0.34694092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10015"
                           xFract="0.79066959"
                           y3="3.49954"
                           yFract="0.7802556"
                           z3="7.95439"
                           zFract="0.35159956"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35662"
                           xFract="0.41052714"
                           y3="2.14659"
                           yFract="0.47860258"
                           z3="10.55881"
                           zFract="0.48457296"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94879"
                           xFract="0.9298265"
                           y3="1.9831"
                           yFract="0.44215093"
                           z3="10.64377"
                           zFract="0.4813721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3385"
                           xFract="0.94468289"
                           y3="4.26844"
                           yFract="0.95168914"
                           z3="8.83419"
                           zFract="0.38822434"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76451"
                           xFract="0.44708247"
                           y3="4.2682"
                           yFract="0.95163563"
                           z3="8.67644"
                           zFract="0.38821418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.06785"
                           xFract="0.13815095"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.32745"
                           zFract="0.24707879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35186"
                           xFract="0.13843098"
                           y3="2.84752"
                           yFract="0.63488156"
                           z3="5.55459"
                           zFract="0.25035465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65368"
                           xFract="0.6378227"
                           y3="0.61713"
                           yFract="0.13759498"
                           z3="5.48597"
                           zFract="0.24708783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93769"
                           xFract="0.63835818"
                           y3="2.84742"
                           yFract="0.63485927"
                           z3="5.7126"
                           zFract="0.25034348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22949"
                           xFract="0.28891888"
                           y3="1.27952"
                           yFract="0.28528111"
                           z3="7.5419"
                           zFract="0.34702734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51285"
                           xFract="0.29092799"
                           y3="3.49541"
                           yFract="0.77933478"
                           z3="7.8047"
                           zFract="0.35201432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81883"
                           xFract="0.78947913"
                           y3="1.27983"
                           yFract="0.28535022"
                           z3="7.69927"
                           zFract="0.34697518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09975"
                           xFract="0.79053117"
                           y3="3.50009"
                           yFract="0.78037823"
                           z3="7.95405"
                           zFract="0.35158376"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.35748"
                           xFract="0.41074449"
                           y3="2.14613"
                           yFract="0.47850002"
                           z3="10.55814"
                           zFract="0.48453965"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94897"
                           xFract="0.92991795"
                           y3="1.98259"
                           yFract="0.44203723"
                           z3="10.64353"
                           zFract="0.48136111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33837"
                           xFract="0.94464554"
                           y3="4.26855"
                           yFract="0.95171367"
                           z3="8.83387"
                           zFract="0.38820945"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76422"
                           xFract="0.4470264"
                           y3="4.2682"
                           yFract="0.95163563"
                           z3="8.67612"
                           zFract="0.38819993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.06733"
                           xFract="0.13799044"
                           y3="0.61547"
                           yFract="0.13722487"
                           z3="5.32786"
                           zFract="0.24709872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35111"
                           xFract="0.13827932"
                           y3="2.84758"
                           yFract="0.63489494"
                           z3="5.55429"
                           zFract="0.25034257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6534"
                           xFract="0.63772415"
                           y3="0.61753"
                           yFract="0.13768416"
                           z3="5.48724"
                           zFract="0.24714785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93703"
                           xFract="0.6382428"
                           y3="2.84731"
                           yFract="0.63483474"
                           z3="5.7126"
                           zFract="0.25034557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22785"
                           xFract="0.28843078"
                           y3="1.28106"
                           yFract="0.28562446"
                           z3="7.54304"
                           zFract="0.34708325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51208"
                           xFract="0.29059143"
                           y3="3.4971"
                           yFract="0.77971158"
                           z3="7.80275"
                           zFract="0.35192177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8181"
                           xFract="0.78916696"
                           y3="1.28137"
                           yFract="0.28569358"
                           z3="7.70148"
                           zFract="0.34707891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09852"
                           xFract="0.79011013"
                           y3="3.50174"
                           yFract="0.78074611"
                           z3="7.95305"
                           zFract="0.35153741"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.36005"
                           xFract="0.4113935"
                           y3="2.14476"
                           yFract="0.47819456"
                           z3="10.55616"
                           zFract="0.48444117"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.94951"
                           xFract="0.93019116"
                           y3="1.98107"
                           yFract="0.44169833"
                           z3="10.6428"
                           zFract="0.48132767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3380"
                           xFract="0.94453736"
                           y3="4.26888"
                           yFract="0.95178724"
                           z3="8.83292"
                           zFract="0.38816517"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76335"
                           xFract="0.44686042"
                           y3="4.26818"
                           yFract="0.95163117"
                           z3="8.67517"
                           zFract="0.38815768"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu16">
                     <atomArray count="2 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.22518779</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-29.21732055</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-29.22256537</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0279</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3367491E-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="1.06733"
                        xFract="0.13799044"
                        y3="0.61547"
                        yFract="0.13722487"
                        z3="5.32786"
                        zFract="0.24709872"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35111"
                        xFract="0.13827932"
                        y3="2.84758"
                        yFract="0.63489494"
                        z3="5.55429"
                        zFract="0.25034257"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6534"
                        xFract="0.63772415"
                        y3="0.61753"
                        yFract="0.13768416"
                        z3="5.48724"
                        zFract="0.24714785"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93703"
                        xFract="0.6382428"
                        y3="2.84731"
                        yFract="0.63483474"
                        z3="5.7126"
                        zFract="0.25034557"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22785"
                        xFract="0.28843078"
                        y3="1.28106"
                        yFract="0.28562446"
                        z3="7.54304"
                        zFract="0.34708325"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51208"
                        xFract="0.29059143"
                        y3="3.4971"
                        yFract="0.77971158"
                        z3="7.80275"
                        zFract="0.35192177"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8181"
                        xFract="0.78916696"
                        y3="1.28137"
                        yFract="0.28569358"
                        z3="7.70148"
                        zFract="0.34707891"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09852"
                        xFract="0.79011013"
                        y3="3.50174"
                        yFract="0.78074611"
                        z3="7.95305"
                        zFract="0.35153741"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.36005"
                        xFract="0.4113935"
                        y3="2.14476"
                        yFract="0.47819456"
                        z3="10.55616"
                        zFract="0.48444117"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="5.94951"
                        xFract="0.93019116"
                        y3="1.98107"
                        yFract="0.44169833"
                        z3="10.6428"
                        zFract="0.48132767"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.3380"
                        xFract="0.94453736"
                        y3="4.26888"
                        yFract="0.95178724"
                        z3="8.83292"
                        zFract="0.38816517"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76335"
                        xFract="0.44686042"
                        y3="4.26818"
                        yFract="0.95163117"
                        z3="8.67517"
                        zFract="0.38815768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu16">
                  <atomArray count="2 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
