<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-29T12:58:43.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.36763777"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521194"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675496"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6622104"
                        xFract="0.63942129"
                        y3="0.61758551"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398783"
                        xFract="0.63762227"
                        y3="2.86500895"
                        yFract="0.63878089"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920536"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431048"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159798"
                        yFract="0.79186242"
                        z3="7.71803188"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8209031"
                        xFract="0.78923468"
                        y3="1.28563969"
                        yFract="0.28664555"
                        z3="7.7197295"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149244"
                        yFract="0.79183889"
                        z3="7.8781809"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.69479402"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901105"
                        zFract="0.43776589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.42237226"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.87818095"
                        zFract="0.39008479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.82237222"
                        xFract="0.44901827"
                        y3="4.35149244"
                        yFract="0.97020647"
                        z3="8.87818094"
                        zFract="0.39742011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.12237224"
                        xFract="0.94468296"
                        y3="2.15149242"
                        yFract="0.47969562"
                        z3="8.87818101"
                        zFract="0.39734319"/>
               </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 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="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05876747"
                        xFract="0.1361686"
                        y3="0.61696876"
                        yFract="0.13755903"
                        z3="5.3676377"
                        zFract="0.24899643"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35521195"
                        xFract="0.13598822"
                        y3="2.87534934"
                        yFract="0.64108638"
                        z3="5.52675492"
                        zFract="0.24898609"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66221041"
                        xFract="0.63942129"
                        y3="0.61758552"
                        yFract="0.13769654"
                        z3="5.52691223"
                        zFract="0.24899286"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94398784"
                        xFract="0.63762227"
                        y3="2.86500897"
                        yFract="0.6387809"
                        z3="5.66177277"
                        zFract="0.24789945"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23920535"
                        xFract="0.28819738"
                        y3="1.30292812"
                        yFract="0.29050017"
                        z3="7.47431058"
                        zFract="0.34377339"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50701071"
                        xFract="0.28355872"
                        y3="3.55159799"
                        yFract="0.79186242"
                        z3="7.71803196"
                        zFract="0.34785096"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82090312"
                        xFract="0.78923468"
                        y3="1.2856397"
                        yFract="0.28664555"
                        z3="7.71972956"
                        zFract="0.34792415"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12237224"
                        xFract="0.78919584"
                        y3="3.55149243"
                        yFract="0.79183889"
                        z3="7.87818094"
                        zFract="0.34785544"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.694794"
                        xFract="0.60326088"
                        y3="2.74061908"
                        yFract="0.61104699"
                        z3="9.66901094"
                        zFract="0.43776589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.42237224"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.87818095"
                        zFract="0.39008479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.82237224"
                        xFract="0.44901828"
                        y3="4.35149243"
                        yFract="0.97020647"
                        z3="8.87818094"
                        zFract="0.39742011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.12237224"
                        xFract="0.94468296"
                        y3="2.15149243"
                        yFract="0.47969562"
                        z3="8.87818095"
                        zFract="0.39734319"/>
               </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 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="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">186.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05877"
                           xFract="0.13616895"
                           y3="0.61697"
                           yFract="0.13755931"
                           z3="5.36764"
                           zFract="0.24899653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35521"
                           xFract="0.13598777"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.52675"
                           zFract="0.24898586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66221"
                           xFract="0.63942071"
                           y3="0.61759"
                           yFract="0.13769754"
                           z3="5.52691"
                           zFract="0.24899275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94399"
                           xFract="0.63762257"
                           y3="2.86501"
                           yFract="0.63878113"
                           z3="5.66177"
                           zFract="0.24789931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23921"
                           xFract="0.28819807"
                           y3="1.30293"
                           yFract="0.29050059"
                           z3="7.47431"
                           zFract="0.34377335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50701"
                           xFract="0.28355836"
                           y3="3.5516"
                           yFract="0.79186287"
                           z3="7.71803"
                           zFract="0.34785087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8209"
                           xFract="0.78923405"
                           y3="1.28564"
                           yFract="0.28664562"
                           z3="7.71973"
                           zFract="0.34792418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12237"
                           xFract="0.78919568"
                           y3="3.55149"
                           yFract="0.79183835"
                           z3="7.87818"
                           zFract="0.34785541"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69479"
                           xFract="0.60326"
                           y3="2.74062"
                           yFract="0.6110472"
                           z3="9.66901"
                           zFract="0.43776585"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42237"
                           xFract="0.9627799"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="8.87818"
                           zFract="0.39008476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82237"
                           xFract="0.44901811"
                           y3="4.35149"
                           yFract="0.97020593"
                           z3="8.87818"
                           zFract="0.39742008"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12237"
                           xFract="0.9446828"
                           y3="2.15149"
                           yFract="0.47969508"
                           z3="8.87818"
                           zFract="0.39734315"/>
                  </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 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="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05929"
                           xFract="0.1362295"
                           y3="0.61733"
                           yFract="0.13763957"
                           z3="5.36363"
                           zFract="0.24880535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35586"
                           xFract="0.13621895"
                           y3="2.8744"
                           yFract="0.64087471"
                           z3="5.52445"
                           zFract="0.24887713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6618"
                           xFract="0.6392215"
                           y3="0.61867"
                           yFract="0.13793834"
                           z3="5.5245"
                           zFract="0.2488785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94327"
                           xFract="0.63753113"
                           y3="2.86458"
                           yFract="0.63868525"
                           z3="5.66372"
                           zFract="0.24799405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23678"
                           xFract="0.28787155"
                           y3="1.30164"
                           yFract="0.29021297"
                           z3="7.48034"
                           zFract="0.34406683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50746"
                           xFract="0.28355317"
                           y3="3.55243"
                           yFract="0.79204793"
                           z3="7.71549"
                           zFract="0.34772843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82149"
                           xFract="0.78950249"
                           y3="1.28425"
                           yFract="0.28633571"
                           z3="7.71774"
                           zFract="0.34783097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12831"
                           xFract="0.78984538"
                           y3="3.55598"
                           yFract="0.79283943"
                           z3="7.87456"
                           zFract="0.34766009"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67964"
                           xFract="0.60155164"
                           y3="2.72963"
                           yFract="0.60859687"
                           z3="9.70121"
                           zFract="0.43934614"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41961"
                           xFract="0.96216524"
                           y3="4.25222"
                           yFract="0.94807274"
                           z3="8.87843"
                           zFract="0.39010329"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82303"
                           xFract="0.44743868"
                           y3="4.36686"
                           yFract="0.97363281"
                           z3="8.86616"
                           zFract="0.39682576"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13479"
                           xFract="0.94797577"
                           y3="2.14346"
                           yFract="0.47790472"
                           z3="8.86818"
                           zFract="0.39684923"/>
                  </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 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="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06088"
                           xFract="0.13641584"
                           y3="0.61842"
                           yFract="0.1378826"
                           z3="5.3516"
                           zFract="0.24823174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3578"
                           xFract="0.13690942"
                           y3="2.87156"
                           yFract="0.64024151"
                           z3="5.51753"
                           zFract="0.24855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66056"
                           xFract="0.63861971"
                           y3="0.62193"
                           yFract="0.13866519"
                           z3="5.51725"
                           zFract="0.2485348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94113"
                           xFract="0.63726068"
                           y3="2.86329"
                           yFract="0.63839763"
                           z3="5.66955"
                           zFract="0.24827726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22951"
                           xFract="0.28689586"
                           y3="1.29777"
                           yFract="0.28935012"
                           z3="7.49843"
                           zFract="0.34494721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50882"
                           xFract="0.28354067"
                           y3="3.55491"
                           yFract="0.79260087"
                           z3="7.70785"
                           zFract="0.34736014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82326"
                           xFract="0.79030781"
                           y3="1.28008"
                           yFract="0.28540596"
                           z3="7.71176"
                           zFract="0.34755088"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14614"
                           xFract="0.79179643"
                           y3="3.56945"
                           yFract="0.7958427"
                           z3="7.86371"
                           zFract="0.34707457"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63418"
                           xFract="0.59642462"
                           y3="2.69666"
                           yFract="0.6012459"
                           z3="9.79781"
                           zFract="0.44408703"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41134"
                           xFract="0.96032207"
                           y3="4.25442"
                           yFract="0.94856325"
                           z3="8.87919"
                           zFract="0.39015931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82502"
                           xFract="0.44270455"
                           y3="4.41295"
                           yFract="0.98390901"
                           z3="8.83009"
                           zFract="0.39504236"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17206"
                           xFract="0.95785552"
                           y3="2.11938"
                           yFract="0.47253585"
                           z3="8.83818"
                           zFract="0.39536742"/>
                  </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 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 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06404"
                           xFract="0.13678464"
                           y3="0.6206"
                           yFract="0.13836865"
                           z3="5.32754"
                           zFract="0.24708456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36168"
                           xFract="0.13829148"
                           y3="2.86587"
                           yFract="0.63897287"
                           z3="5.5037"
                           zFract="0.24789623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65807"
                           xFract="0.63741531"
                           y3="0.62844"
                           yFract="0.14011665"
                           z3="5.50275"
                           zFract="0.24784744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93683"
                           xFract="0.63671479"
                           y3="2.86072"
                           yFract="0.63782463"
                           z3="5.6812"
                           zFract="0.24884325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21496"
                           xFract="0.28494143"
                           y3="1.29004"
                           yFract="0.28762664"
                           z3="7.5346"
                           zFract="0.3467075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51153"
                           xFract="0.28351372"
                           y3="3.55987"
                           yFract="0.79370675"
                           z3="7.69257"
                           zFract="0.34662359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8268"
                           xFract="0.79191956"
                           y3="1.27173"
                           yFract="0.28354425"
                           z3="7.69982"
                           zFract="0.34699164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1818"
                           xFract="0.79570075"
                           y3="3.59637"
                           yFract="0.80184477"
                           z3="7.84202"
                           zFract="0.34590404"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54326"
                           xFract="0.58617058"
                           y3="2.63072"
                           yFract="0.58654395"
                           z3="9.99101"
                           zFract="0.45356881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39479"
                           xFract="0.95663491"
                           y3="4.25881"
                           yFract="0.94954204"
                           z3="8.88072"
                           zFract="0.39027187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25242"
                           xFract="0.4332359"
                           y3="0.02001"
                           yFract="0.00446142"
                           z3="8.44141"
                           zFract="0.39147622"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.24658"
                           xFract="0.97761227"
                           y3="2.07121"
                           yFract="0.46179589"
                           z3="8.77818"
                           zFract="0.39240386"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06437"
                           xFract="0.13682289"
                           y3="0.62083"
                           yFract="0.13841993"
                           z3="5.32501"
                           zFract="0.24696393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36209"
                           xFract="0.13843738"
                           y3="2.86527"
                           yFract="0.63883909"
                           z3="5.50225"
                           zFract="0.24782768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65781"
                           xFract="0.63728952"
                           y3="0.62912"
                           yFract="0.14026826"
                           z3="5.50123"
                           zFract="0.24777539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93638"
                           xFract="0.63665778"
                           y3="2.86045"
                           yFract="0.63776443"
                           z3="5.68243"
                           zFract="0.248903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21343"
                           xFract="0.2847356"
                           y3="1.28923"
                           yFract="0.28744604"
                           z3="7.53839"
                           zFract="0.34689197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51182"
                           xFract="0.28351203"
                           y3="3.56039"
                           yFract="0.79382268"
                           z3="7.69097"
                           zFract="0.34654644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82717"
                           xFract="0.79208772"
                           y3="1.27086"
                           yFract="0.28335028"
                           z3="7.69856"
                           zFract="0.34693262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18553"
                           xFract="0.79610756"
                           y3="3.5992"
                           yFract="0.80247574"
                           z3="7.83974"
                           zFract="0.34578105"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.53374"
                           xFract="0.58509753"
                           y3="2.62381"
                           yFract="0.5850033"
                           z3="10.01126"
                           zFract="0.4545626"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39305"
                           xFract="0.95624743"
                           y3="4.25927"
                           yFract="0.9496446"
                           z3="8.88088"
                           zFract="0.39028367"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25284"
                           xFract="0.43224534"
                           y3="0.02966"
                           yFract="0.00661298"
                           z3="8.43385"
                           zFract="0.39110244"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.25439"
                           xFract="0.97968304"
                           y3="2.06616"
                           yFract="0.46066995"
                           z3="8.77189"
                           zFract="0.39209319"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06555"
                           xFract="0.13698105"
                           y3="0.62146"
                           yFract="0.1385604"
                           z3="5.31928"
                           zFract="0.24668931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36356"
                           xFract="0.13905476"
                           y3="2.86227"
                           yFract="0.63817022"
                           z3="5.49869"
                           zFract="0.24766059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65598"
                           xFract="0.63658477"
                           y3="0.63228"
                           yFract="0.14097282"
                           z3="5.49726"
                           zFract="0.24758821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93649"
                           xFract="0.6366946"
                           y3="2.86031"
                           yFract="0.63773322"
                           z3="5.68424"
                           zFract="0.24898825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21833"
                           xFract="0.28367713"
                           y3="1.30729"
                           yFract="0.29147269"
                           z3="7.52912"
                           zFract="0.34641059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52695"
                           xFract="0.2871579"
                           y3="3.5539"
                           yFract="0.79237568"
                           z3="7.70766"
                           zFract="0.34730055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82987"
                           xFract="0.79064057"
                           y3="1.28859"
                           yFract="0.28730335"
                           z3="7.71549"
                           zFract="0.34769346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17563"
                           xFract="0.79495771"
                           y3="3.59232"
                           yFract="0.80094178"
                           z3="7.85423"
                           zFract="0.3465043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.51319"
                           xFract="0.5826595"
                           y3="2.60999"
                           yFract="0.581922"
                           z3="10.02533"
                           zFract="0.45530837"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38883"
                           xFract="0.9553494"
                           y3="4.26001"
                           yFract="0.94980959"
                           z3="8.87706"
                           zFract="0.3901145"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25453"
                           xFract="0.43308407"
                           y3="0.02505"
                           yFract="0.00558513"
                           z3="8.42584"
                           zFract="0.3907276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.26252"
                           xFract="0.98199448"
                           y3="2.0595"
                           yFract="0.45918504"
                           z3="8.75471"
                           zFract="0.39127082"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0691"
                           xFract="0.13745746"
                           y3="0.62335"
                           yFract="0.13898179"
                           z3="5.30207"
                           zFract="0.24586446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36797"
                           xFract="0.14090579"
                           y3="2.85328"
                           yFract="0.63616581"
                           z3="5.48801"
                           zFract="0.24715933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65049"
                           xFract="0.63447385"
                           y3="0.64173"
                           yFract="0.14307978"
                           z3="5.48536"
                           zFract="0.24702718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93682"
                           xFract="0.63680615"
                           y3="2.85988"
                           yFract="0.63763734"
                           z3="5.68969"
                           zFract="0.24924498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23302"
                           xFract="0.280502"
                           y3="1.36145"
                           yFract="0.30354818"
                           z3="7.50128"
                           zFract="0.3449651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57234"
                           xFract="0.29809548"
                           y3="3.53443"
                           yFract="0.78803466"
                           z3="7.75772"
                           zFract="0.3495624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83797"
                           xFract="0.78629803"
                           y3="1.34179"
                           yFract="0.29916479"
                           z3="7.76627"
                           zFract="0.34997549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14591"
                           xFract="0.7915043"
                           y3="3.57168"
                           yFract="0.7963399"
                           z3="7.89769"
                           zFract="0.34867365"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.45154"
                           xFract="0.57534651"
                           y3="2.56852"
                           yFract="0.57267587"
                           z3="10.06753"
                           zFract="0.45754523"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37617"
                           xFract="0.9526564"
                           y3="4.26222"
                           yFract="0.95030233"
                           z3="8.86563"
                           zFract="0.38960842"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2596"
                           xFract="0.43560024"
                           y3="0.01122"
                           yFract="0.00250161"
                           z3="8.4018"
                           zFract="0.38960259"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28691"
                           xFract="0.9889288"
                           y3="2.03952"
                           yFract="0.45473031"
                           z3="8.70314"
                           zFract="0.38880231"/>
                  </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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07036"
                           xFract="0.13762665"
                           y3="0.62402"
                           yFract="0.13913117"
                           z3="5.29594"
                           zFract="0.24557068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36954"
                           xFract="0.14156583"
                           y3="2.85007"
                           yFract="0.63545011"
                           z3="5.48421"
                           zFract="0.24698099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64854"
                           xFract="0.63372258"
                           y3="0.6451"
                           yFract="0.14383116"
                           z3="5.48112"
                           zFract="0.24682727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93694"
                           xFract="0.63684601"
                           y3="2.85973"
                           yFract="0.6376039"
                           z3="5.69163"
                           zFract="0.24933636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23825"
                           xFract="0.27937072"
                           y3="1.38074"
                           yFract="0.30784907"
                           z3="7.49137"
                           zFract="0.34445054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58851"
                           xFract="0.30199128"
                           y3="3.5275"
                           yFract="0.78648955"
                           z3="7.77556"
                           zFract="0.35036847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84085"
                           xFract="0.78475019"
                           y3="1.36074"
                           yFract="0.30338988"
                           z3="7.78435"
                           zFract="0.350788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13533"
                           xFract="0.79027518"
                           y3="3.56433"
                           yFract="0.79470115"
                           z3="7.91317"
                           zFract="0.34944633"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.42959"
                           xFract="0.57274222"
                           y3="2.55376"
                           yFract="0.56938499"
                           z3="10.08256"
                           zFract="0.45834188"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37166"
                           xFract="0.95169675"
                           y3="4.26301"
                           yFract="0.95047847"
                           z3="8.86155"
                           zFract="0.38942774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26141"
                           xFract="0.4364977"
                           y3="0.00629"
                           yFract="0.00140242"
                           z3="8.39324"
                           zFract="0.389202"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29559"
                           xFract="0.99139766"
                           y3="2.0324"
                           yFract="0.45314284"
                           z3="8.68478"
                           zFract="0.38792349"/>
                  </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 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06588"
                           xFract="0.13714259"
                           y3="0.62058"
                           yFract="0.13836419"
                           z3="5.2996"
                           zFract="0.24576192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37079"
                           xFract="0.14087679"
                           y3="2.85845"
                           yFract="0.63731851"
                           z3="5.48349"
                           zFract="0.24692944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65207"
                           xFract="0.63457163"
                           y3="0.6436"
                           yFract="0.14349672"
                           z3="5.48665"
                           zFract="0.24708033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93852"
                           xFract="0.63707039"
                           y3="2.86046"
                           yFract="0.63776666"
                           z3="5.69453"
                           zFract="0.24946731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27094"
                           xFract="0.2861671"
                           y3="1.37645"
                           yFract="0.30689257"
                           z3="7.4675"
                           zFract="0.34323792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59766"
                           xFract="0.3025752"
                           y3="3.53817"
                           yFract="0.78886853"
                           z3="7.81517"
                           zFract="0.35219184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84289"
                           xFract="0.78471144"
                           y3="1.36464"
                           yFract="0.30425942"
                           z3="7.82215"
                           zFract="0.35255785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13299"
                           xFract="0.78818018"
                           y3="3.57912"
                           yFract="0.79799872"
                           z3="7.93826"
                           zFract="0.35061137"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.38648"
                           xFract="0.56742536"
                           y3="2.52659"
                           yFract="0.56332718"
                           z3="10.08666"
                           zFract="0.45870496"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36837"
                           xFract="0.95066531"
                           y3="4.26657"
                           yFract="0.95127221"
                           z3="8.84787"
                           zFract="0.38878628"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26392"
                           xFract="0.4374372"
                           y3="0.0022"
                           yFract="0.00049051"
                           z3="8.36934"
                           zFract="0.38807471"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2919"
                           xFract="0.99127401"
                           y3="2.02709"
                           yFract="0.45195892"
                           z3="8.6702"
                           zFract="0.38725556"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05683"
                           xFract="0.13616484"
                           y3="0.61363"
                           yFract="0.13681462"
                           z3="5.30698"
                           zFract="0.24614761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37331"
                           xFract="0.13948703"
                           y3="2.87535"
                           yFract="0.64108653"
                           z3="5.48204"
                           zFract="0.24682557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6592"
                           xFract="0.63628547"
                           y3="0.64058"
                           yFract="0.14282338"
                           z3="5.49779"
                           zFract="0.24759004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94172"
                           xFract="0.63752579"
                           y3="2.86193"
                           yFract="0.63809441"
                           z3="5.70039"
                           zFract="0.24973192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3369"
                           xFract="0.29987867"
                           y3="1.36781"
                           yFract="0.3049662"
                           z3="7.41933"
                           zFract="0.34079082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61613"
                           xFract="0.30375482"
                           y3="3.5597"
                           yFract="0.79366884"
                           z3="7.8951"
                           zFract="0.35587125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84699"
                           xFract="0.78463003"
                           y3="1.37251"
                           yFract="0.30601411"
                           z3="7.89841"
                           zFract="0.35612851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12827"
                           xFract="0.78395357"
                           y3="3.60896"
                           yFract="0.80465183"
                           z3="7.98889"
                           zFract="0.35296233"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.29951"
                           xFract="0.55669997"
                           y3="2.47177"
                           yFract="0.55110454"
                           z3="10.09496"
                           zFract="0.45943881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36176"
                           xFract="0.94858998"
                           y3="4.27375"
                           yFract="0.95287306"
                           z3="8.82027"
                           zFract="0.38749204"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26898"
                           xFract="0.43933171"
                           y3="-0.00605"
                           yFract="-0.0013489"
                           z3="8.32112"
                           zFract="0.38580033"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28446"
                           xFract="0.99102623"
                           y3="2.01637"
                           yFract="0.4495688"
                           z3="8.64079"
                           zFract="0.38590826"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05111"
                           xFract="0.13530334"
                           y3="0.61143"
                           yFract="0.13632411"
                           z3="5.32541"
                           zFract="0.24703675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37296"
                           xFract="0.13775898"
                           y3="2.8903"
                           yFract="0.64441977"
                           z3="5.48812"
                           zFract="0.24708829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67378"
                           xFract="0.63986832"
                           y3="0.6337"
                           yFract="0.14128942"
                           z3="5.49924"
                           zFract="0.24762783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94123"
                           xFract="0.6374355"
                           y3="2.86189"
                           yFract="0.63808549"
                           z3="5.71454"
                           zFract="0.25040057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34026"
                           xFract="0.30006957"
                           y3="1.37194"
                           yFract="0.30588702"
                           z3="7.4182"
                           zFract="0.34072095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59979"
                           xFract="0.2995163"
                           y3="3.56942"
                           yFract="0.79583601"
                           z3="7.92545"
                           zFract="0.35733316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85989"
                           xFract="0.7874194"
                           y3="1.36985"
                           yFract="0.30542104"
                           z3="7.93223"
                           zFract="0.35769032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15125"
                           xFract="0.78910707"
                           y3="3.60256"
                           yFract="0.80322489"
                           z3="7.98532"
                           zFract="0.35273839"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.24368"
                           xFract="0.54928825"
                           y3="2.44132"
                           yFract="0.54431543"
                           z3="10.08043"
                           zFract="0.45896568"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37194"
                           xFract="0.94973621"
                           y3="4.28115"
                           yFract="0.95452296"
                           z3="8.82681"
                           zFract="0.38775866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27091"
                           xFract="0.43855756"
                           y3="0.00428"
                           yFract="0.00095427"
                           z3="8.3084"
                           zFract="0.38517777"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29086"
                           xFract="0.99271778"
                           y3="2.01228"
                           yFract="0.44865689"
                           z3="8.62087"
                           zFract="0.38495741"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04329"
                           xFract="0.13412691"
                           y3="0.60841"
                           yFract="0.13565077"
                           z3="5.35056"
                           zFract="0.24825017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37249"
                           xFract="0.13540245"
                           y3="2.9107"
                           yFract="0.64896814"
                           z3="5.49643"
                           zFract="0.24744738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69368"
                           xFract="0.64475733"
                           y3="0.62432"
                           yFract="0.13919806"
                           z3="5.50122"
                           zFract="0.24767943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94057"
                           xFract="0.63731345"
                           y3="2.86184"
                           yFract="0.63807434"
                           z3="5.73385"
                           zFract="0.25131302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34483"
                           xFract="0.30032669"
                           y3="1.37758"
                           yFract="0.30714451"
                           z3="7.41667"
                           zFract="0.34062621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5775"
                           xFract="0.2937332"
                           y3="3.58269"
                           yFract="0.79879468"
                           z3="7.96687"
                           zFract="0.35932825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87749"
                           xFract="0.79122514"
                           y3="1.36622"
                           yFract="0.30461169"
                           z3="7.97838"
                           zFract="0.35982156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18262"
                           xFract="0.79614138"
                           y3="3.59383"
                           yFract="0.80127845"
                           z3="7.98046"
                           zFract="0.3524333"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.16749"
                           xFract="0.53917314"
                           y3="2.39977"
                           yFract="0.53505146"
                           z3="10.0606"
                           zFract="0.45831995"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38584"
                           xFract="0.95130176"
                           y3="4.29125"
                           yFract="0.95677485"
                           z3="8.83574"
                           zFract="0.38812273"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27356"
                           xFract="0.43750279"
                           y3="0.01839"
                           yFract="0.00410022"
                           z3="8.29102"
                           zFract="0.3843271"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.29961"
                           xFract="0.99502914"
                           y3="2.0067"
                           yFract="0.44741278"
                           z3="8.59369"
                           zFract="0.38365995"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05011"
                           xFract="0.13482236"
                           y3="0.61402"
                           yFract="0.13690158"
                           z3="5.37321"
                           zFract="0.24928906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37717"
                           xFract="0.13632278"
                           y3="2.91056"
                           yFract="0.64893693"
                           z3="5.50144"
                           zFract="0.24767033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69947"
                           xFract="0.64551686"
                           y3="0.62756"
                           yFract="0.13992045"
                           z3="5.50109"
                           zFract="0.24765118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93474"
                           xFract="0.63631185"
                           y3="2.86071"
                           yFract="0.6378224"
                           z3="5.7576"
                           zFract="0.25245153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35348"
                           xFract="0.30174465"
                           y3="1.37987"
                           yFract="0.30765509"
                           z3="7.41762"
                           zFract="0.34064221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58874"
                           xFract="0.29714123"
                           y3="3.57157"
                           yFract="0.79631537"
                           z3="7.98525"
                           zFract="0.360181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87441"
                           xFract="0.78916256"
                           y3="1.37943"
                           yFract="0.30755699"
                           z3="7.99763"
                           zFract="0.36071601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19058"
                           xFract="0.79789796"
                           y3="3.59187"
                           yFract="0.80084145"
                           z3="7.94766"
                           zFract="0.3508671"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.08952"
                           xFract="0.52841627"
                           y3="2.3609"
                           yFract="0.52638502"
                           z3="10.03043"
                           zFract="0.45718734"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3876"
                           xFract="0.95084792"
                           y3="4.2984"
                           yFract="0.95836901"
                           z3="8.87916"
                           zFract="0.39015295"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28915"
                           xFract="0.44010697"
                           y3="0.02208"
                           yFract="0.00492295"
                           z3="8.28851"
                           zFract="0.38415761"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.31382"
                           xFract="0.99684564"
                           y3="2.01508"
                           yFract="0.44928118"
                           z3="8.58972"
                           zFract="0.38341777"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0574"
                           xFract="0.13556757"
                           y3="0.6200"
                           yFract="0.13823487"
                           z3="5.39741"
                           zFract="0.25039906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38217"
                           xFract="0.13730497"
                           y3="2.91042"
                           yFract="0.64890571"
                           z3="5.50678"
                           zFract="0.24790792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70564"
                           xFract="0.64632543"
                           y3="0.63102"
                           yFract="0.14069189"
                           z3="5.50096"
                           zFract="0.24762147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9285"
                           xFract="0.63523875"
                           y3="2.85951"
                           yFract="0.63755485"
                           z3="5.78296"
                           zFract="0.25366725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36272"
                           xFract="0.30325891"
                           y3="1.38232"
                           yFract="0.30820134"
                           z3="7.41865"
                           zFract="0.34066003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60074"
                           xFract="0.30077949"
                           y3="3.5597"
                           yFract="0.79366884"
                           z3="8.00487"
                           zFract="0.36109127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87112"
                           xFract="0.78695831"
                           y3="1.39355"
                           yFract="0.31070518"
                           z3="8.01818"
                           zFract="0.36167085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19909"
                           xFract="0.79977531"
                           y3="3.58978"
                           yFract="0.80037546"
                           z3="7.91263"
                           zFract="0.34919439"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.00626"
                           xFract="0.51693099"
                           y3="2.31938"
                           yFract="0.51712775"
                           z3="9.9982"
                           zFract="0.4559773"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38948"
                           xFract="0.95036287"
                           y3="4.30604"
                           yFract="0.96007242"
                           z3="8.92553"
                           zFract="0.39232109"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30581"
                           xFract="0.44289025"
                           y3="0.02602"
                           yFract="0.00580141"
                           z3="8.28583"
                           zFract="0.38397659"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.3290"
                           xFract="0.99878637"
                           y3="2.02403"
                           yFract="0.45127667"
                           z3="8.58548"
                           zFract="0.38315911"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06693"
                           xFract="0.13671919"
                           y3="0.62622"
                           yFract="0.13962168"
                           z3="5.40695"
                           zFract="0.25081098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39202"
                           xFract="0.14025658"
                           y3="2.90099"
                           yFract="0.64680321"
                           z3="5.49662"
                           zFract="0.24741621"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70302"
                           xFract="0.64467274"
                           y3="0.64134"
                           yFract="0.14299283"
                           z3="5.49281"
                           zFract="0.24722752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92231"
                           xFract="0.6340798"
                           y3="2.85917"
                           yFract="0.63747904"
                           z3="5.79001"
                           zFract="0.25401809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37515"
                           xFract="0.3062484"
                           y3="1.37704"
                           yFract="0.30702412"
                           z3="7.42632"
                           zFract="0.34099461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60037"
                           xFract="0.2990498"
                           y3="3.57463"
                           yFract="0.79699763"
                           z3="8.01027"
                           zFract="0.36132201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87351"
                           xFract="0.78993814"
                           y3="1.37088"
                           yFract="0.30565068"
                           z3="8.01535"
                           zFract="0.36156838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22375"
                           xFract="0.8010188"
                           y3="3.62151"
                           yFract="0.80744997"
                           z3="7.89114"
                           zFract="0.34805699"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.91663"
                           xFract="0.50421532"
                           y3="2.27785"
                           yFract="0.50786824"
                           z3="9.9851"
                           zFract="0.45568763"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37904"
                           xFract="0.94893203"
                           y3="4.30075"
                           yFract="0.95889296"
                           z3="8.95839"
                           zFract="0.39390938"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33455"
                           xFract="0.45046009"
                           y3="0.00789"
                           yFract="0.00175915"
                           z3="8.29532"
                           zFract="0.38437139"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.33619"
                           xFract="0.99727213"
                           y3="2.05018"
                           yFract="0.45710706"
                           z3="8.60383"
                           zFract="0.38395988"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07435"
                           xFract="0.13761504"
                           y3="0.63107"
                           yFract="0.14070304"
                           z3="5.41439"
                           zFract="0.25113226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39969"
                           xFract="0.14255461"
                           y3="2.89365"
                           yFract="0.64516668"
                           z3="5.4887"
                           zFract="0.24703291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70098"
                           xFract="0.64338541"
                           y3="0.64938"
                           yFract="0.14478542"
                           z3="5.48647"
                           zFract="0.24692105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91749"
                           xFract="0.63317794"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.79551"
                           zFract="0.25429177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38483"
                           xFract="0.30857629"
                           y3="1.37293"
                           yFract="0.30610775"
                           z3="7.4323"
                           zFract="0.3412555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60009"
                           xFract="0.2977029"
                           y3="3.58627"
                           yFract="0.79959288"
                           z3="8.01448"
                           zFract="0.36150188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87538"
                           xFract="0.79226214"
                           y3="1.35321"
                           yFract="0.30171099"
                           z3="8.01315"
                           zFract="0.36148876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24297"
                           xFract="0.80198913"
                           y3="3.64623"
                           yFract="0.81296153"
                           z3="7.8744"
                           zFract="0.34717096"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.8468"
                           xFract="0.49431024"
                           y3="2.24548"
                           yFract="0.50065104"
                           z3="9.9749"
                           zFract="0.45546226"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37091"
                           xFract="0.94781784"
                           y3="4.29663"
                           yFract="0.95797437"
                           z3="8.9840"
                           zFract="0.39514723"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35694"
                           xFract="0.45635692"
                           y3="-0.00623"
                           yFract="-0.00138904"
                           z3="8.30272"
                           zFract="0.38467927"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.34179"
                           xFract="0.99609132"
                           y3="2.07056"
                           yFract="0.46165097"
                           z3="8.61812"
                           zFract="0.38458345"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07299"
                           xFract="0.1373399"
                           y3="0.63118"
                           yFract="0.14072756"
                           z3="5.41116"
                           zFract="0.25098371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40203"
                           xFract="0.14326355"
                           y3="2.89134"
                           yFract="0.64465165"
                           z3="5.47484"
                           zFract="0.24637652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70225"
                           xFract="0.64340437"
                           y3="0.65142"
                           yFract="0.14524026"
                           z3="5.46907"
                           zFract="0.24609358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9233"
                           xFract="0.63387137"
                           y3="2.86277"
                           yFract="0.6382817"
                           z3="5.78936"
                           zFract="0.25397857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37073"
                           xFract="0.30456758"
                           y3="1.38448"
                           yFract="0.30868293"
                           z3="7.4702"
                           zFract="0.34306387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60982"
                           xFract="0.29716839"
                           y3="3.60802"
                           yFract="0.80444224"
                           z3="8.01974"
                           zFract="0.36168549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9131"
                           xFract="0.79924687"
                           y3="1.35598"
                           yFract="0.30232859"
                           z3="8.01284"
                           zFract="0.36136068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26454"
                           xFract="0.80637359"
                           y3="3.6443"
                           yFract="0.81253121"
                           z3="7.86785"
                           zFract="0.34680312"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74919"
                           xFract="0.48046495"
                           y3="2.20023"
                           yFract="0.49056213"
                           z3="9.95457"
                           zFract="0.45486094"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36048"
                           xFract="0.94738739"
                           y3="4.28235"
                           yFract="0.95479051"
                           z3="9.00535"
                           zFract="0.39620781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.38792"
                           xFract="0.46647111"
                           y3="-0.04337"
                           yFract="-0.00966975"
                           z3="8.31939"
                           zFract="0.38543789"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.33239"
                           xFract="0.98997148"
                           y3="2.1093"
                           yFract="0.47028842"
                           z3="8.62776"
                           zFract="0.3850004"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07246"
                           xFract="0.13723299"
                           y3="0.63122"
                           yFract="0.14073648"
                           z3="5.4099"
                           zFract="0.25092577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40295"
                           xFract="0.14354026"
                           y3="2.89045"
                           yFract="0.64445321"
                           z3="5.46945"
                           zFract="0.24612122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70274"
                           xFract="0.64341137"
                           y3="0.65221"
                           yFract="0.1454164"
                           z3="5.46231"
                           zFract="0.24577212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92556"
                           xFract="0.6341417"
                           y3="2.86427"
                           yFract="0.63861614"
                           z3="5.78697"
                           zFract="0.25385686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36525"
                           xFract="0.30301058"
                           y3="1.38896"
                           yFract="0.30968179"
                           z3="7.48492"
                           zFract="0.34376624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61359"
                           xFract="0.29695987"
                           y3="3.61646"
                           yFract="0.80632402"
                           z3="8.02178"
                           zFract="0.3617567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92775"
                           xFract="0.8019603"
                           y3="1.35705"
                           yFract="0.30256716"
                           z3="8.01271"
                           zFract="0.36131049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27292"
                           xFract="0.80807698"
                           y3="3.64355"
                           yFract="0.81236399"
                           z3="7.8653"
                           zFract="0.34665996"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.71129"
                           xFract="0.47509025"
                           y3="2.18265"
                           yFract="0.4866425"
                           z3="9.94668"
                           zFract="0.45462765"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35642"
                           xFract="0.94721887"
                           y3="4.2768"
                           yFract="0.95355308"
                           z3="9.01364"
                           zFract="0.39661967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.39995"
                           xFract="0.47039837"
                           y3="-0.05779"
                           yFract="-0.01288483"
                           z3="8.32586"
                           zFract="0.38573232"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.32874"
                           xFract="0.98759545"
                           y3="2.12434"
                           yFract="0.47364173"
                           z3="8.63151"
                           zFract="0.38516262"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06761"
                           xFract="0.13673515"
                           y3="0.62726"
                           yFract="0.13985356"
                           z3="5.40876"
                           zFract="0.25089262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39627"
                           xFract="0.14227659"
                           y3="2.8902"
                           yFract="0.64439747"
                           z3="5.4780"
                           zFract="0.24654404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6950"
                           xFract="0.64235481"
                           y3="0.64825"
                           yFract="0.14453348"
                           z3="5.47733"
                           zFract="0.24650925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93748"
                           xFract="0.63584867"
                           y3="2.86965"
                           yFract="0.63981566"
                           z3="5.77423"
                           zFract="0.25321279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37879"
                           xFract="0.30628685"
                           y3="1.38303"
                           yFract="0.30835964"
                           z3="7.51648"
                           zFract="0.34522511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63233"
                           xFract="0.30053066"
                           y3="3.61693"
                           yFract="0.80642881"
                           z3="8.02711"
                           zFract="0.36195314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93851"
                           xFract="0.80222021"
                           y3="1.37344"
                           yFract="0.30622146"
                           z3="8.01958"
                           zFract="0.36157599"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26871"
                           xFract="0.80749185"
                           y3="3.64149"
                           yFract="0.8119047"
                           z3="7.86146"
                           zFract="0.34649449"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6687"
                           xFract="0.4699017"
                           y3="2.15523"
                           yFract="0.48052895"
                           z3="9.91707"
                           zFract="0.45340024"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36159"
                           xFract="0.94802291"
                           y3="4.27856"
                           yFract="0.95394549"
                           z3="9.00003"
                           zFract="0.39596011"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.41051"
                           xFract="0.4747367"
                           y3="-0.07847"
                           yFract="-0.01749563"
                           z3="8.33189"
                           zFract="0.3860207"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.30161"
                           xFract="0.9799937"
                           y3="2.14556"
                           yFract="0.47837293"
                           z3="8.64471"
                           zFract="0.38582784"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06507"
                           xFract="0.13647399"
                           y3="0.62519"
                           yFract="0.13939203"
                           z3="5.40816"
                           zFract="0.25087512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39278"
                           xFract="0.14161631"
                           y3="2.89007"
                           yFract="0.64436849"
                           z3="5.48247"
                           zFract="0.24676508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69095"
                           xFract="0.64180283"
                           y3="0.64617"
                           yFract="0.14406972"
                           z3="5.48519"
                           zFract="0.24689501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94372"
                           xFract="0.63674185"
                           y3="2.87247"
                           yFract="0.6404444"
                           z3="5.76757"
                           zFract="0.25287606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38588"
                           xFract="0.30800296"
                           y3="1.37992"
                           yFract="0.30766624"
                           z3="7.53299"
                           zFract="0.34598829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64213"
                           xFract="0.30239752"
                           y3="3.61718"
                           yFract="0.80648455"
                           z3="8.0299"
                           zFract="0.362056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94414"
                           xFract="0.80235685"
                           y3="1.38201"
                           yFract="0.30813222"
                           z3="8.02318"
                           zFract="0.36171517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26651"
                           xFract="0.80718648"
                           y3="3.64041"
                           yFract="0.8116639"
                           z3="7.85946"
                           zFract="0.34640834"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.64642"
                           xFract="0.46718807"
                           y3="2.14088"
                           yFract="0.47732948"
                           z3="9.90159"
                           zFract="0.45275862"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36429"
                           xFract="0.94844272"
                           y3="4.27948"
                           yFract="0.95415061"
                           z3="8.99291"
                           zFract="0.39561507"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.41604"
                           xFract="0.47700639"
                           y3="-0.08928"
                           yFract="-0.01990582"
                           z3="8.33504"
                           zFract="0.38617132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28742"
                           xFract="0.97601757"
                           y3="2.15666"
                           yFract="0.48084778"
                           z3="8.65161"
                           zFract="0.38617558"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06257"
                           xFract="0.13623168"
                           y3="0.62302"
                           yFract="0.13890821"
                           z3="5.41986"
                           zFract="0.25143761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39243"
                           xFract="0.14251822"
                           y3="2.88134"
                           yFract="0.64242205"
                           z3="5.50326"
                           zFract="0.24776091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68217"
                           xFract="0.63948568"
                           y3="0.65175"
                           yFract="0.14531384"
                           z3="5.50651"
                           zFract="0.24791625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94789"
                           xFract="0.63752582"
                           y3="2.87267"
                           yFract="0.64048899"
                           z3="5.74941"
                           zFract="0.25200746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39114"
                           xFract="0.30813248"
                           y3="1.38791"
                           yFract="0.30944768"
                           z3="7.57324"
                           zFract="0.34785754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6373"
                           xFract="0.30127605"
                           y3="3.61887"
                           yFract="0.80686135"
                           z3="8.01979"
                           zFract="0.36159043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94263"
                           xFract="0.80294121"
                           y3="1.37412"
                           yFract="0.30637307"
                           z3="8.01754"
                           zFract="0.36146678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27762"
                           xFract="0.80927106"
                           y3="3.64098"
                           yFract="0.81179099"
                           z3="7.85314"
                           zFract="0.34607735"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.60755"
                           xFract="0.4631374"
                           y3="2.10969"
                           yFract="0.47037537"
                           z3="9.87891"
                           zFract="0.45185352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38461"
                           xFract="0.95097845"
                           y3="4.29202"
                           yFract="0.95694653"
                           z3="8.95207"
                           zFract="0.39360991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.41855"
                           xFract="0.47900542"
                           y3="-0.10291"
                           yFract="-0.02294476"
                           z3="8.35092"
                           zFract="0.38693557"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.27091"
                           xFract="0.97184169"
                           y3="2.16552"
                           yFract="0.4828232"
                           z3="8.66885"
                           zFract="0.38702128"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06175"
                           xFract="0.136152"
                           y3="0.62231"
                           yFract="0.13874991"
                           z3="5.42371"
                           zFract="0.25162269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39232"
                           xFract="0.1428157"
                           y3="2.87847"
                           yFract="0.64178216"
                           z3="5.5101"
                           zFract="0.24808853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67928"
                           xFract="0.6387226"
                           y3="0.65359"
                           yFract="0.14572408"
                           z3="5.51353"
                           zFract="0.24825251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94926"
                           xFract="0.6377829"
                           y3="2.87274"
                           yFract="0.6405046"
                           z3="5.74343"
                           zFract="0.25172143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39287"
                           xFract="0.30817485"
                           y3="1.39054"
                           yFract="0.31003407"
                           z3="7.58648"
                           zFract="0.34847241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63571"
                           xFract="0.30090757"
                           y3="3.61942"
                           yFract="0.80698398"
                           z3="8.01647"
                           zFract="0.36143756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94214"
                           xFract="0.80313524"
                           y3="1.37152"
                           yFract="0.30579338"
                           z3="8.01568"
                           zFract="0.36138483"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.28128"
                           xFract="0.80995754"
                           y3="3.64117"
                           yFract="0.81183335"
                           z3="7.85106"
                           zFract="0.3459684"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59477"
                           xFract="0.46180615"
                           y3="2.09943"
                           yFract="0.46808781"
                           z3="9.87145"
                           zFract="0.45155579"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39129"
                           xFract="0.95181231"
                           y3="4.29614"
                           yFract="0.95786512"
                           z3="8.93864"
                           zFract="0.39295053"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.41938"
                           xFract="0.47966344"
                           y3="-0.10739"
                           yFract="-0.02394362"
                           z3="8.35614"
                           zFract="0.38718678"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.26548"
                           xFract="0.97046872"
                           y3="2.16843"
                           yFract="0.48347201"
                           z3="8.67452"
                           zFract="0.38729943"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06352"
                           xFract="0.1364531"
                           y3="0.62268"
                           yFract="0.13883241"
                           z3="5.4433"
                           zFract="0.25254062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40019"
                           xFract="0.14539229"
                           y3="2.86897"
                           yFract="0.63966404"
                           z3="5.52045"
                           zFract="0.24856968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67646"
                           xFract="0.63696572"
                           y3="0.6645"
                           yFract="0.14815657"
                           z3="5.52143"
                           zFract="0.24861491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94753"
                           xFract="0.63773943"
                           y3="2.87012"
                           yFract="0.63992045"
                           z3="5.73132"
                           zFract="0.25115982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37947"
                           xFract="0.30509557"
                           y3="1.39494"
                           yFract="0.31101509"
                           z3="7.63736"
                           zFract="0.3509027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65265"
                           xFract="0.30435471"
                           y3="3.61787"
                           yFract="0.8066384"
                           z3="7.9860"
                           zFract="0.35995462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94415"
                           xFract="0.80259202"
                           y3="1.37991"
                           yFract="0.30766401"
                           z3="7.98749"
                           zFract="0.36003588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.26348"
                           xFract="0.80752695"
                           y3="3.63207"
                           yFract="0.80980442"
                           z3="7.84472"
                           zFract="0.34573603"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.55965"
                           xFract="0.45816061"
                           y3="2.07112"
                           yFract="0.46177583"
                           z3="9.86196"
                           zFract="0.45125696"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41502"
                           xFract="0.95509169"
                           y3="4.30792"
                           yFract="0.96049158"
                           z3="8.9051"
                           zFract="0.39128099"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.41347"
                           xFract="0.47999133"
                           y3="-0.12063"
                           yFract="-0.0268956"
                           z3="8.3680"
                           zFract="0.38778514"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2560"
                           xFract="0.96880145"
                           y3="2.16694"
                           yFract="0.4831398"
                           z3="8.68815"
                           zFract="0.38797192"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06432"
                           xFract="0.13658888"
                           y3="0.62285"
                           yFract="0.13887031"
                           z3="5.45213"
                           zFract="0.25295436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40374"
                           xFract="0.14655396"
                           y3="2.86469"
                           yFract="0.63870978"
                           z3="5.52512"
                           zFract="0.24878678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67519"
                           xFract="0.63617377"
                           y3="0.66942"
                           yFract="0.14925353"
                           z3="5.52499"
                           zFract="0.24877821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94675"
                           xFract="0.63771969"
                           y3="2.86894"
                           yFract="0.63965736"
                           z3="5.72585"
                           zFract="0.25090613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37342"
                           xFract="0.30370602"
                           y3="1.39692"
                           yFract="0.31145655"
                           z3="7.66031"
                           zFract="0.35199894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66028"
                           xFract="0.30590644"
                           y3="3.61718"
                           yFract="0.80648455"
                           z3="7.97225"
                           zFract="0.35928545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94506"
                           xFract="0.80234813"
                           y3="1.38369"
                           yFract="0.3085068"
                           z3="7.97477"
                           zFract="0.35942719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25546"
                           xFract="0.8064318"
                           y3="3.62797"
                           yFract="0.80889029"
                           z3="7.84186"
                           zFract="0.34563117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54381"
                           xFract="0.45651654"
                           y3="2.05835"
                           yFract="0.45892864"
                           z3="9.85768"
                           zFract="0.4511222"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42572"
                           xFract="0.95657057"
                           y3="4.31323"
                           yFract="0.9616755"
                           z3="8.88997"
                           zFract="0.39052787"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.41081"
                           xFract="0.48014012"
                           y3="-0.1266"
                           yFract="-0.02822667"
                           z3="8.37334"
                           zFract="0.38805457"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.25172"
                           xFract="0.96804952"
                           y3="2.16626"
                           yFract="0.48298819"
                           z3="8.6943"
                           zFract="0.38827538"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07234"
                           xFract="0.13765848"
                           y3="0.62718"
                           yFract="0.13983572"
                           z3="5.45279"
                           zFract="0.25295511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40309"
                           xFract="0.14589297"
                           y3="2.86951"
                           yFract="0.63978444"
                           z3="5.52156"
                           zFract="0.24861275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67892"
                           xFract="0.63741688"
                           y3="0.66472"
                           yFract="0.14820562"
                           z3="5.52319"
                           zFract="0.24869042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95403"
                           xFract="0.63866066"
                           y3="2.87314"
                           yFract="0.64059379"
                           z3="5.7198"
                           zFract="0.25059285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38007"
                           xFract="0.30581574"
                           y3="1.3895"
                           yFract="0.30980219"
                           z3="7.69126"
                           zFract="0.35345142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6587"
                           xFract="0.30653391"
                           y3="3.60878"
                           yFract="0.80461169"
                           z3="7.94071"
                           zFract="0.35781694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93486"
                           xFract="0.7998353"
                           y3="1.38856"
                           yFract="0.30959261"
                           z3="7.94113"
                           zFract="0.35786238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24719"
                           xFract="0.80452311"
                           y3="3.63076"
                           yFract="0.80951234"
                           z3="7.84535"
                           zFract="0.34581493"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52831"
                           xFract="0.45483825"
                           y3="2.04648"
                           yFract="0.45628211"
                           z3="9.85005"
                           zFract="0.45082699"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43617"
                           xFract="0.95876079"
                           y3="4.3117"
                           yFract="0.96133437"
                           z3="8.86646"
                           zFract="0.38939179"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.40169"
                           xFract="0.47985631"
                           y3="-0.13992"
                           yFract="-0.03119649"
                           z3="8.38236"
                           zFract="0.38852842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.23254"
                           xFract="0.96426484"
                           y3="2.16695"
                           yFract="0.48314203"
                           z3="8.70808"
                           zFract="0.38897929"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07498"
                           xFract="0.13801005"
                           y3="0.62861"
                           yFract="0.14015456"
                           z3="5.45301"
                           zFract="0.25295547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40288"
                           xFract="0.14567578"
                           y3="2.8711"
                           yFract="0.64013895"
                           z3="5.52039"
                           zFract="0.24855553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68015"
                           xFract="0.63782793"
                           y3="0.66316"
                           yFract="0.14785781"
                           z3="5.5226"
                           zFract="0.24866166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95644"
                           xFract="0.63897332"
                           y3="2.87452"
                           yFract="0.64090147"
                           z3="5.71781"
                           zFract="0.25048977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38226"
                           xFract="0.30651124"
                           y3="1.38705"
                           yFract="0.30925594"
                           z3="7.70148"
                           zFract="0.35393106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65818"
                           xFract="0.30674213"
                           y3="3.6060"
                           yFract="0.80399187"
                           z3="7.9303"
                           zFract="0.35733226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93149"
                           xFract="0.79900497"
                           y3="1.39017"
                           yFract="0.30995157"
                           z3="7.93002"
                           zFract="0.35734558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24446"
                           xFract="0.80389203"
                           y3="3.63169"
                           yFract="0.8097197"
                           z3="7.8465"
                           zFract="0.34587547"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52318"
                           xFract="0.45428183"
                           y3="2.04256"
                           yFract="0.45540811"
                           z3="9.84754"
                           zFract="0.45073"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43962"
                           xFract="0.95948441"
                           y3="4.31119"
                           yFract="0.96122066"
                           z3="8.85869"
                           zFract="0.38901633"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.39868"
                           xFract="0.47976306"
                           y3="-0.14432"
                           yFract="-0.03217751"
                           z3="8.38534"
                           zFract="0.38868496"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2262"
                           xFract="0.9630147"
                           y3="2.16717"
                           yFract="0.48319109"
                           z3="8.71263"
                           zFract="0.38921175"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08923"
                           xFract="0.13983873"
                           y3="0.63695"
                           yFract="0.14201404"
                           z3="5.43832"
                           zFract="0.2522078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40289"
                           xFract="0.14522903"
                           y3="2.87514"
                           yFract="0.6410397"
                           z3="5.52136"
                           zFract="0.24859449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68521"
                           xFract="0.63902386"
                           y3="0.6612"
                           yFract="0.1474208"
                           z3="5.52016"
                           zFract="0.24853529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96491"
                           xFract="0.64004551"
                           y3="2.87961"
                           yFract="0.64203633"
                           z3="5.70873"
                           zFract="0.25002871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36939"
                           xFract="0.30395201"
                           y3="1.38769"
                           yFract="0.30939863"
                           z3="7.72257"
                           zFract="0.35496151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64615"
                           xFract="0.30477844"
                           y3="3.60274"
                           yFract="0.80326502"
                           z3="7.89801"
                           zFract="0.35584995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93701"
                           xFract="0.80047975"
                           y3="1.3865"
                           yFract="0.30913331"
                           z3="7.90042"
                           zFract="0.35594016"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24722"
                           xFract="0.80585277"
                           y3="3.61884"
                           yFract="0.80685467"
                           z3="7.8559"
                           zFract="0.34633218"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51787"
                           xFract="0.45352069"
                           y3="2.04017"
                           yFract="0.45487523"
                           z3="9.83852"
                           zFract="0.45032402"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44341"
                           xFract="0.96032597"
                           y3="4.31021"
                           yFract="0.96100216"
                           z3="8.83807"
                           zFract="0.38803481"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.37914"
                           xFract="0.47822998"
                           y3="-0.16453"
                           yFract="-0.03668352"
                           z3="8.39259"
                           zFract="0.38911693"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20119"
                           xFract="0.95854049"
                           y3="2.16392"
                           yFract="0.48246647"
                           z3="8.71004"
                           zFract="0.38916723"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08953"
                           xFract="0.13987674"
                           y3="0.63713"
                           yFract="0.14205417"
                           z3="5.43801"
                           zFract="0.25219201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4029"
                           xFract="0.14522207"
                           y3="2.87522"
                           yFract="0.64105754"
                           z3="5.52138"
                           zFract="0.24859527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68532"
                           xFract="0.63904957"
                           y3="0.66116"
                           yFract="0.14741189"
                           z3="5.52011"
                           zFract="0.24853268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96508"
                           xFract="0.64006727"
                           y3="2.87971"
                           yFract="0.64205863"
                           z3="5.70854"
                           zFract="0.25001909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36912"
                           xFract="0.30389759"
                           y3="1.38771"
                           yFract="0.30940309"
                           z3="7.72301"
                           zFract="0.35498301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6459"
                           xFract="0.30473788"
                           y3="3.60267"
                           yFract="0.80324941"
                           z3="7.89733"
                           zFract="0.35581873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93713"
                           xFract="0.80051072"
                           y3="1.38643"
                           yFract="0.3091177"
                           z3="7.8998"
                           zFract="0.3559107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24728"
                           xFract="0.80589436"
                           y3="3.61857"
                           yFract="0.80679447"
                           z3="7.8561"
                           zFract="0.34634188"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51776"
                           xFract="0.45350498"
                           y3="2.04012"
                           yFract="0.45486408"
                           z3="9.83833"
                           zFract="0.45031547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44348"
                           xFract="0.96034173"
                           y3="4.31019"
                           yFract="0.9609977"
                           z3="8.83764"
                           zFract="0.38801436"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.37873"
                           xFract="0.47819847"
                           y3="-0.16496"
                           yFract="-0.03677939"
                           z3="8.39274"
                           zFract="0.3891259"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20066"
                           xFract="0.9584458"
                           y3="2.16385"
                           yFract="0.48245086"
                           z3="8.70999"
                           zFract="0.38916651"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10419"
                           xFract="0.14180023"
                           y3="0.64533"
                           yFract="0.14388244"
                           z3="5.41535"
                           zFract="0.25106761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41073"
                           xFract="0.14668031"
                           y3="2.87572"
                           yFract="0.64116902"
                           z3="5.52697"
                           zFract="0.24883541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69066"
                           xFract="0.63951886"
                           y3="0.66623"
                           yFract="0.14854229"
                           z3="5.52695"
                           zFract="0.24883131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96938"
                           xFract="0.64056651"
                           y3="2.8827"
                           yFract="0.64272528"
                           z3="5.6984"
                           zFract="0.24952359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35656"
                           xFract="0.30324748"
                           y3="1.3717"
                           yFract="0.30583351"
                           z3="7.73606"
                           zFract="0.35566129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64796"
                           xFract="0.30534605"
                           y3="3.60078"
                           yFract="0.80282802"
                           z3="7.87038"
                           zFract="0.35454526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93395"
                           xFract="0.80103543"
                           y3="1.37617"
                           yFract="0.30683014"
                           z3="7.8735"
                           zFract="0.35469697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23187"
                           xFract="0.80317726"
                           y3="3.61621"
                           yFract="0.80626828"
                           z3="7.85927"
                           zFract="0.34653976"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51951"
                           xFract="0.45366894"
                           y3="2.04169"
                           yFract="0.45521413"
                           z3="9.82502"
                           zFract="0.44968023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44022"
                           xFract="0.95927167"
                           y3="4.31415"
                           yFract="0.96188062"
                           z3="8.82807"
                           zFract="0.38756593"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35688"
                           xFract="0.47601667"
                           y3="-0.18335"
                           yFract="-0.04087962"
                           z3="8.38548"
                           zFract="0.38887736"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1783"
                           xFract="0.95519693"
                           y3="2.15418"
                           yFract="0.48029484"
                           z3="8.70439"
                           zFract="0.38898315"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10565"
                           xFract="0.14199142"
                           y3="0.64615"
                           yFract="0.14406526"
                           z3="5.41308"
                           zFract="0.250955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41151"
                           xFract="0.14682555"
                           y3="2.87577"
                           yFract="0.64118017"
                           z3="5.52753"
                           zFract="0.24885948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69119"
                           xFract="0.63956579"
                           y3="0.66673"
                           yFract="0.14865377"
                           z3="5.52763"
                           zFract="0.248861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96981"
                           xFract="0.64061743"
                           y3="2.88299"
                           yFract="0.64278994"
                           z3="5.69738"
                           zFract="0.24947378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3553"
                           xFract="0.30318159"
                           y3="1.3701"
                           yFract="0.30547678"
                           z3="7.73736"
                           zFract="0.35572889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64817"
                           xFract="0.30540664"
                           y3="3.6006"
                           yFract="0.80278789"
                           z3="7.86768"
                           zFract="0.35441765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93363"
                           xFract="0.80108685"
                           y3="1.37515"
                           yFract="0.30660272"
                           z3="7.87086"
                           zFract="0.35457512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23032"
                           xFract="0.80290426"
                           y3="3.61597"
                           yFract="0.80621477"
                           z3="7.85959"
                           zFract="0.34655972"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51969"
                           xFract="0.45368597"
                           y3="2.04185"
                           yFract="0.4552498"
                           z3="9.82369"
                           zFract="0.44961674"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43989"
                           xFract="0.95916344"
                           y3="4.31455"
                           yFract="0.9619698"
                           z3="8.82711"
                           zFract="0.38752095"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35469"
                           xFract="0.47579763"
                           y3="-0.18519"
                           yFract="-0.04128987"
                           z3="8.38476"
                           zFract="0.3888528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17607"
                           xFract="0.95487243"
                           y3="2.15322"
                           yFract="0.4800808"
                           z3="8.70383"
                           zFract="0.38896478"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11198"
                           xFract="0.14294642"
                           y3="0.64857"
                           yFract="0.14460483"
                           z3="5.39906"
                           zFract="0.25027165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41952"
                           xFract="0.14807869"
                           y3="2.87843"
                           yFract="0.64177324"
                           z3="5.53639"
                           zFract="0.24924967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69792"
                           xFract="0.64032936"
                           y3="0.67157"
                           yFract="0.14973289"
                           z3="5.53691"
                           zFract="0.24927105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9741"
                           xFract="0.64132909"
                           y3="2.88405"
                           yFract="0.64302627"
                           z3="5.69086"
                           zFract="0.24915221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34833"
                           xFract="0.30216505"
                           y3="1.36712"
                           yFract="0.30481236"
                           z3="7.74009"
                           zFract="0.3558827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63108"
                           xFract="0.30318883"
                           y3="3.59082"
                           yFract="0.80060734"
                           z3="7.84922"
                           zFract="0.35361292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91887"
                           xFract="0.79923621"
                           y3="1.36612"
                           yFract="0.3045894"
                           z3="7.85206"
                           zFract="0.35374638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22415"
                           xFract="0.80218232"
                           y3="3.61173"
                           yFract="0.80526942"
                           z3="7.85312"
                           zFract="0.34627954"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51925"
                           xFract="0.45349539"
                           y3="2.0428"
                           yFract="0.45546162"
                           z3="9.8126"
                           zFract="0.44909353"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43579"
                           xFract="0.95873064"
                           y3="4.31131"
                           yFract="0.96124741"
                           z3="8.82321"
                           zFract="0.38735431"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34219"
                           xFract="0.47415512"
                           y3="-0.19216"
                           yFract="-0.04284389"
                           z3="8.37931"
                           zFract="0.38864355"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16874"
                           xFract="0.95469478"
                           y3="2.14206"
                           yFract="0.47759257"
                           z3="8.69625"
                           zFract="0.38864718"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11159"
                           xFract="0.1428888"
                           y3="0.64841"
                           yFract="0.14456915"
                           z3="5.39994"
                           zFract="0.25031454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41902"
                           xFract="0.1479998"
                           y3="2.87827"
                           yFract="0.64173757"
                           z3="5.53584"
                           zFract="0.24922545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6975"
                           xFract="0.64028259"
                           y3="0.67126"
                           yFract="0.14966378"
                           z3="5.53632"
                           zFract="0.24924496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97383"
                           xFract="0.64128355"
                           y3="2.88399"
                           yFract="0.6430129"
                           z3="5.69127"
                           zFract="0.24917242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34877"
                           xFract="0.30223012"
                           y3="1.3673"
                           yFract="0.30485249"
                           z3="7.73992"
                           zFract="0.35587311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63216"
                           xFract="0.30332988"
                           y3="3.59143"
                           yFract="0.80074335"
                           z3="7.85038"
                           zFract="0.35366348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91979"
                           xFract="0.79935076"
                           y3="1.36669"
                           yFract="0.30471648"
                           z3="7.85325"
                           zFract="0.35379888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22454"
                           xFract="0.80222773"
                           y3="3.6120"
                           yFract="0.80532962"
                           z3="7.85353"
                           zFract="0.3462973"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51928"
                           xFract="0.45350786"
                           y3="2.04274"
                           yFract="0.45544824"
                           z3="9.8133"
                           zFract="0.44912655"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43605"
                           xFract="0.95875758"
                           y3="4.31152"
                           yFract="0.96129424"
                           z3="8.82346"
                           zFract="0.387365"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34297"
                           xFract="0.47425705"
                           y3="-0.19172"
                           yFract="-0.04274579"
                           z3="8.37965"
                           zFract="0.38865659"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1692"
                           xFract="0.95470486"
                           y3="2.14277"
                           yFract="0.47775087"
                           z3="8.69673"
                           zFract="0.38866729"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11297"
                           xFract="0.14321779"
                           y3="0.64785"
                           yFract="0.1444443"
                           z3="5.4006"
                           zFract="0.25034261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42117"
                           xFract="0.14819555"
                           y3="2.88025"
                           yFract="0.64217903"
                           z3="5.5359"
                           zFract="0.24921877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70018"
                           xFract="0.64070853"
                           y3="0.67209"
                           yFract="0.14984883"
                           z3="5.53619"
                           zFract="0.24922971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97964"
                           xFract="0.64222243"
                           y3="2.88565"
                           yFract="0.64338301"
                           z3="5.68945"
                           zFract="0.24906707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34102"
                           xFract="0.30124826"
                           y3="1.36265"
                           yFract="0.30381573"
                           z3="7.73533"
                           zFract="0.35568682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62433"
                           xFract="0.30221927"
                           y3="3.5878"
                           yFract="0.799934"
                           z3="7.84591"
                           zFract="0.35348137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91378"
                           xFract="0.79813888"
                           y3="1.36714"
                           yFract="0.30481682"
                           z3="7.84736"
                           zFract="0.35353776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21541"
                           xFract="0.80144554"
                           y3="3.60315"
                           yFract="0.80335643"
                           z3="7.8511"
                           zFract="0.34622385"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51529"
                           xFract="0.45276868"
                           y3="2.04245"
                           yFract="0.45538358"
                           z3="9.80682"
                           zFract="0.44883302"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42986"
                           xFract="0.95831054"
                           y3="4.30477"
                           yFract="0.95978926"
                           z3="8.82288"
                           zFract="0.38736679"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33666"
                           xFract="0.47316709"
                           y3="-0.19289"
                           yFract="-0.04300665"
                           z3="8.37055"
                           zFract="0.38824769"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16581"
                           xFract="0.95493131"
                           y3="2.13483"
                           yFract="0.47598058"
                           z3="8.68629"
                           zFract="0.3881981"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11363"
                           xFract="0.14337537"
                           y3="0.64758"
                           yFract="0.1443841"
                           z3="5.40092"
                           zFract="0.25035624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4222"
                           xFract="0.14828917"
                           y3="2.8812"
                           yFract="0.64239084"
                           z3="5.53593"
                           zFract="0.24921562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70146"
                           xFract="0.64091267"
                           y3="0.67248"
                           yFract="0.14993579"
                           z3="5.53613"
                           zFract="0.24922254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9824"
                           xFract="0.64266717"
                           y3="2.88645"
                           yFract="0.64356138"
                           z3="5.68859"
                           zFract="0.24901722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33734"
                           xFract="0.30078337"
                           y3="1.36043"
                           yFract="0.30332076"
                           z3="7.73315"
                           zFract="0.35559836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6206"
                           xFract="0.30169029"
                           y3="3.58607"
                           yFract="0.79954828"
                           z3="7.84379"
                           zFract="0.35339507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91093"
                           xFract="0.79756457"
                           y3="1.36735"
                           yFract="0.30486364"
                           z3="7.84456"
                           zFract="0.35341362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21107"
                           xFract="0.80107406"
                           y3="3.59894"
                           yFract="0.80241777"
                           z3="7.84995"
                           zFract="0.34618918"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51339"
                           xFract="0.4524158"
                           y3="2.04232"
                           yFract="0.45535459"
                           z3="9.80374"
                           zFract="0.4486935"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42692"
                           xFract="0.95809866"
                           y3="4.30156"
                           yFract="0.95907356"
                           z3="8.8226"
                           zFract="0.38736743"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33366"
                           xFract="0.47264818"
                           y3="-0.19344"
                           yFract="-0.04312928"
                           z3="8.36623"
                           zFract="0.38805358"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1642"
                           xFract="0.95503875"
                           y3="2.13106"
                           yFract="0.47514002"
                           z3="8.68132"
                           zFract="0.3879747"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11436"
                           xFract="0.14355426"
                           y3="0.64724"
                           yFract="0.14430829"
                           z3="5.40248"
                           zFract="0.25042826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4233"
                           xFract="0.14844852"
                           y3="2.88168"
                           yFract="0.64249786"
                           z3="5.53452"
                           zFract="0.24914517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70236"
                           xFract="0.64106224"
                           y3="0.6727"
                           yFract="0.14998484"
                           z3="5.53498"
                           zFract="0.24916535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98448"
                           xFract="0.64299044"
                           y3="2.88716"
                           yFract="0.64371968"
                           z3="5.68729"
                           zFract="0.24894874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33496"
                           xFract="0.30071974"
                           y3="1.35686"
                           yFract="0.30252479"
                           z3="7.72754"
                           zFract="0.35534668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61547"
                           xFract="0.30084734"
                           y3="3.58473"
                           yFract="0.79924952"
                           z3="7.84256"
                           zFract="0.35335412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90566"
                           xFract="0.79698442"
                           y3="1.3634"
                           yFract="0.30398295"
                           z3="7.84263"
                           zFract="0.35334442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20807"
                           xFract="0.80065067"
                           y3="3.59753"
                           yFract="0.8021034"
                           z3="7.84854"
                           zFract="0.34613371"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51041"
                           xFract="0.45196962"
                           y3="2.04115"
                           yFract="0.45509373"
                           z3="9.80016"
                           zFract="0.44853525"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42128"
                           xFract="0.95736591"
                           y3="4.29834"
                           yFract="0.95835563"
                           z3="8.82059"
                           zFract="0.38729431"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.32968"
                           xFract="0.47201312"
                           y3="-0.19465"
                           yFract="-0.04339906"
                           z3="8.36093"
                           zFract="0.38781719"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16103"
                           xFract="0.95495233"
                           y3="2.12632"
                           yFract="0.47408319"
                           z3="8.67676"
                           zFract="0.38777677"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11638"
                           xFract="0.14404585"
                           y3="0.64633"
                           yFract="0.1441054"
                           z3="5.40675"
                           zFract="0.25062528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4263"
                           xFract="0.14888302"
                           y3="2.88299"
                           yFract="0.64278994"
                           z3="5.53065"
                           zFract="0.24895185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70482"
                           xFract="0.64146897"
                           y3="0.67332"
                           yFract="0.15012307"
                           z3="5.53183"
                           zFract="0.2490087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99016"
                           xFract="0.64387309"
                           y3="2.8891"
                           yFract="0.64415222"
                           z3="5.68375"
                           zFract="0.2487622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32846"
                           xFract="0.30054929"
                           y3="1.34708"
                           yFract="0.30034425"
                           z3="7.71219"
                           zFract="0.35465803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60144"
                           xFract="0.29854253"
                           y3="3.58106"
                           yFract="0.79843126"
                           z3="7.83921"
                           zFract="0.35324278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89127"
                           xFract="0.795403"
                           y3="1.35259"
                           yFract="0.30157276"
                           z3="7.83735"
                           zFract="0.35315505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19988"
                           xFract="0.79949601"
                           y3="3.59367"
                           yFract="0.80124278"
                           z3="7.84468"
                           zFract="0.3459818"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.50225"
                           xFract="0.45074856"
                           y3="2.03794"
                           yFract="0.45437803"
                           z3="9.79037"
                           zFract="0.44810257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40586"
                           xFract="0.95536212"
                           y3="4.28954"
                           yFract="0.95639359"
                           z3="8.81509"
                           zFract="0.38709418"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31881"
                           xFract="0.47027703"
                           y3="-0.19794"
                           yFract="-0.0441326"
                           z3="8.34643"
                           zFract="0.38717038"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15235"
                           xFract="0.9547136"
                           y3="2.11336"
                           yFract="0.47119364"
                           z3="8.66428"
                           zFract="0.38723503"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11694"
                           xFract="0.14410969"
                           y3="0.64673"
                           yFract="0.14419458"
                           z3="5.40675"
                           zFract="0.25062299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42699"
                           xFract="0.14910416"
                           y3="2.8822"
                           yFract="0.6426138"
                           z3="5.52821"
                           zFract="0.24883614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70534"
                           xFract="0.64158616"
                           y3="0.67317"
                           yFract="0.15008963"
                           z3="5.52873"
                           zFract="0.24886128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9878"
                           xFract="0.64356565"
                           y3="2.88776"
                           yFract="0.64385345"
                           z3="5.68317"
                           zFract="0.2487439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32556"
                           xFract="0.29988424"
                           y3="1.34802"
                           yFract="0.30055383"
                           z3="7.70271"
                           zFract="0.35421785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59843"
                           xFract="0.29853591"
                           y3="3.57588"
                           yFract="0.79727633"
                           z3="7.83895"
                           zFract="0.35324785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88612"
                           xFract="0.79476053"
                           y3="1.34941"
                           yFract="0.30086375"
                           z3="7.83765"
                           zFract="0.35318937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19758"
                           xFract="0.79942674"
                           y3="3.59029"
                           yFract="0.80048917"
                           z3="7.84051"
                           zFract="0.34579746"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49769"
                           xFract="0.45018573"
                           y3="2.03507"
                           yFract="0.45373814"
                           z3="9.78752"
                           zFract="0.44798614"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39779"
                           xFract="0.9540363"
                           y3="4.28743"
                           yFract="0.95592314"
                           z3="8.81378"
                           zFract="0.38705922"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31392"
                           xFract="0.46973813"
                           y3="-0.2016"
                           yFract="-0.04494863"
                           z3="8.34403"
                           zFract="0.38707745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1474"
                           xFract="0.95421087"
                           y3="2.10927"
                           yFract="0.47028173"
                           z3="8.66058"
                           zFract="0.38708169"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11777"
                           xFract="0.14420463"
                           y3="0.64732"
                           yFract="0.14432613"
                           z3="5.40674"
                           zFract="0.25061914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42802"
                           xFract="0.14943212"
                           y3="2.88104"
                           yFract="0.64235517"
                           z3="5.52462"
                           zFract="0.24866583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70609"
                           xFract="0.64175448"
                           y3="0.67296"
                           yFract="0.15004281"
                           z3="5.52416"
                           zFract="0.248644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98433"
                           xFract="0.64311248"
                           y3="2.8858"
                           yFract="0.64341645"
                           z3="5.68232"
                           zFract="0.24871711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32128"
                           xFract="0.29890352"
                           y3="1.3494"
                           yFract="0.30086152"
                           z3="7.68876"
                           zFract="0.35357016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59399"
                           xFract="0.29852382"
                           y3="3.56826"
                           yFract="0.79557738"
                           z3="7.83857"
                           zFract="0.35325548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87854"
                           xFract="0.79381598"
                           y3="1.34472"
                           yFract="0.29981807"
                           z3="7.8381"
                           zFract="0.35324029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19419"
                           xFract="0.79932223"
                           y3="3.58533"
                           yFract="0.79938329"
                           z3="7.83439"
                           zFract="0.34552697"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49098"
                           xFract="0.4493594"
                           y3="2.03083"
                           yFract="0.45279279"
                           z3="9.78331"
                           zFract="0.44781408"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3859"
                           xFract="0.95208413"
                           y3="4.28431"
                           yFract="0.95522751"
                           z3="8.81186"
                           zFract="0.38700822"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30673"
                           xFract="0.46894672"
                           y3="-0.20699"
                           yFract="-0.04615038"
                           z3="8.3405"
                           zFract="0.38694076"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14013"
                           xFract="0.95347396"
                           y3="2.10325"
                           yFract="0.46893952"
                           z3="8.65513"
                           zFract="0.38685576"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11647"
                           xFract="0.14398218"
                           y3="0.64706"
                           yFract="0.14426816"
                           z3="5.40477"
                           zFract="0.25053044"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42605"
                           xFract="0.14907236"
                           y3="2.88085"
                           yFract="0.6423128"
                           z3="5.52099"
                           zFract="0.24850068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7059"
                           xFract="0.64208314"
                           y3="0.66967"
                           yFract="0.14930927"
                           z3="5.52042"
                           zFract="0.2484737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97877"
                           xFract="0.64236854"
                           y3="2.88282"
                           yFract="0.64275203"
                           z3="5.68213"
                           zFract="0.24872917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31491"
                           xFract="0.29828619"
                           y3="1.34387"
                           yFract="0.29962855"
                           z3="7.67936"
                           zFract="0.35315457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59058"
                           xFract="0.29818332"
                           y3="3.56539"
                           yFract="0.79493748"
                           z3="7.84066"
                           zFract="0.35336865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87476"
                           xFract="0.79350501"
                           y3="1.34094"
                           yFract="0.29897528"
                           z3="7.8395"
                           zFract="0.35332352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18696"
                           xFract="0.7982432"
                           y3="3.58246"
                           yFract="0.7987434"
                           z3="7.82869"
                           zFract="0.34528388"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48363"
                           xFract="0.44856593"
                           y3="2.02518"
                           yFract="0.45153307"
                           z3="9.78239"
                           zFract="0.44780135"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37875"
                           xFract="0.95112831"
                           y3="4.28047"
                           yFract="0.95437134"
                           z3="8.81047"
                           zFract="0.38696972"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30283"
                           xFract="0.46834601"
                           y3="-0.20837"
                           yFract="-0.04645807"
                           z3="8.33682"
                           zFract="0.38678081"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1355"
                           xFract="0.95293536"
                           y3="2.10004"
                           yFract="0.46822382"
                           z3="8.6521"
                           zFract="0.38673161"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1141"
                           xFract="0.14357619"
                           y3="0.64659"
                           yFract="0.14416337"
                           z3="5.40119"
                           zFract="0.25036927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42249"
                           xFract="0.14842409"
                           y3="2.88049"
                           yFract="0.64223254"
                           z3="5.5144"
                           zFract="0.24820084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70554"
                           xFract="0.6426788"
                           y3="0.66368"
                           yFract="0.14797374"
                           z3="5.51364"
                           zFract="0.24816507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96868"
                           xFract="0.64101981"
                           y3="2.8774"
                           yFract="0.64154359"
                           z3="5.68178"
                           zFract="0.24875084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30334"
                           xFract="0.29716444"
                           y3="1.33383"
                           yFract="0.29739004"
                           z3="7.66227"
                           zFract="0.35239893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58438"
                           xFract="0.29756554"
                           y3="3.56016"
                           yFract="0.7937714"
                           z3="7.84446"
                           zFract="0.35357444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86789"
                           xFract="0.79293984"
                           y3="1.33407"
                           yFract="0.29744355"
                           z3="7.84204"
                           zFract="0.35347457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17381"
                           xFract="0.79627845"
                           y3="3.57726"
                           yFract="0.79758401"
                           z3="7.81832"
                           zFract="0.34484156"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47027"
                           xFract="0.44712588"
                           y3="2.01489"
                           yFract="0.44923882"
                           z3="9.78071"
                           zFract="0.44777788"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36575"
                           xFract="0.94939024"
                           y3="4.27349"
                           yFract="0.95281509"
                           z3="8.80795"
                           zFract="0.38690008"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29573"
                           xFract="0.46725325"
                           y3="-0.21089"
                           yFract="-0.04701992"
                           z3="8.33012"
                           zFract="0.3864896"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12709"
                           xFract="0.95195695"
                           y3="2.09421"
                           yFract="0.46692396"
                           z3="8.64659"
                           zFract="0.38650582"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11502"
                           xFract="0.14373406"
                           y3="0.64677"
                           yFract="0.1442035"
                           z3="5.40258"
                           zFract="0.25043185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42387"
                           xFract="0.14867534"
                           y3="2.88063"
                           yFract="0.64226375"
                           z3="5.51696"
                           zFract="0.24831733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70568"
                           xFract="0.64244821"
                           y3="0.6660"
                           yFract="0.14849101"
                           z3="5.51627"
                           zFract="0.24828479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97259"
                           xFract="0.64154249"
                           y3="2.8795"
                           yFract="0.64201181"
                           z3="5.68192"
                           zFract="0.24874265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30783"
                           xFract="0.29760045"
                           y3="1.33772"
                           yFract="0.29825735"
                           z3="7.6689"
                           zFract="0.35269208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58678"
                           xFract="0.29780407"
                           y3="3.56219"
                           yFract="0.79422401"
                           z3="7.84299"
                           zFract="0.35349482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87056"
                           xFract="0.7931606"
                           y3="1.33673"
                           yFract="0.29803662"
                           z3="7.84105"
                           zFract="0.35341575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17891"
                           xFract="0.79704008"
                           y3="3.57928"
                           yFract="0.79803439"
                           z3="7.82234"
                           zFract="0.34501302"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.47545"
                           xFract="0.44768419"
                           y3="2.01888"
                           yFract="0.45012842"
                           z3="9.78136"
                           zFract="0.44778691"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3708"
                           xFract="0.95006558"
                           y3="4.2762"
                           yFract="0.95341931"
                           z3="8.80893"
                           zFract="0.38692718"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29848"
                           xFract="0.46767606"
                           y3="-0.20991"
                           yFract="-0.04680142"
                           z3="8.33272"
                           zFract="0.38660262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13035"
                           xFract="0.9523362"
                           y3="2.09647"
                           yFract="0.46742785"
                           z3="8.64873"
                           zFract="0.38659354"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11071"
                           xFract="0.1432029"
                           y3="0.64405"
                           yFract="0.14359705"
                           z3="5.39936"
                           zFract="0.25029701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41775"
                           xFract="0.147611"
                           y3="2.87956"
                           yFract="0.64202519"
                           z3="5.51556"
                           zFract="0.24827077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70197"
                           xFract="0.6423418"
                           y3="0.6605"
                           yFract="0.14726473"
                           z3="5.51421"
                           zFract="0.24820756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96618"
                           xFract="0.64073195"
                           y3="2.87564"
                           yFract="0.64115118"
                           z3="5.68081"
                           zFract="0.24871526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30018"
                           xFract="0.2965935"
                           y3="1.33347"
                           yFract="0.29730977"
                           z3="7.66316"
                           zFract="0.35245062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57388"
                           xFract="0.29576326"
                           y3="3.55811"
                           yFract="0.79331434"
                           z3="7.84617"
                           zFract="0.35368879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86348"
                           xFract="0.79239712"
                           y3="1.33128"
                           yFract="0.29682149"
                           z3="7.8422"
                           zFract="0.3534995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17391"
                           xFract="0.79657655"
                           y3="3.57475"
                           yFract="0.79702438"
                           z3="7.81814"
                           zFract="0.34483698"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46548"
                           xFract="0.44662965"
                           y3="2.01102"
                           yFract="0.44837596"
                           z3="9.78006"
                           zFract="0.44776751"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36507"
                           xFract="0.94986185"
                           y3="4.26806"
                           yFract="0.95160442"
                           z3="8.80573"
                           zFract="0.38680643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29607"
                           xFract="0.46716016"
                           y3="-0.20946"
                           yFract="-0.04670109"
                           z3="8.33075"
                           zFract="0.38651593"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12892"
                           xFract="0.95217081"
                           y3="2.09547"
                           yFract="0.46720489"
                           z3="8.64622"
                           zFract="0.38648099"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10945"
                           xFract="0.14304815"
                           y3="0.64325"
                           yFract="0.14341868"
                           z3="5.39842"
                           zFract="0.25025766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41595"
                           xFract="0.14729744"
                           y3="2.87925"
                           yFract="0.64195607"
                           z3="5.51515"
                           zFract="0.24825715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70088"
                           xFract="0.64231099"
                           y3="0.65888"
                           yFract="0.14690354"
                           z3="5.51361"
                           zFract="0.24818512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9643"
                           xFract="0.64049399"
                           y3="2.87451"
                           yFract="0.64089924"
                           z3="5.68048"
                           zFract="0.24870701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29794"
                           xFract="0.29629927"
                           y3="1.33222"
                           yFract="0.29703107"
                           z3="7.66148"
                           zFract="0.35237996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5701"
                           xFract="0.29516575"
                           y3="3.55691"
                           yFract="0.79304679"
                           z3="7.84711"
                           zFract="0.35374602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86141"
                           xFract="0.79217463"
                           y3="1.32968"
                           yFract="0.29646475"
                           z3="7.84253"
                           zFract="0.35352371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17244"
                           xFract="0.79644007"
                           y3="3.57342"
                           yFract="0.79672785"
                           z3="7.8169"
                           zFract="0.34478498"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46255"
                           xFract="0.44631975"
                           y3="2.00871"
                           yFract="0.44786093"
                           z3="9.77969"
                           zFract="0.44776238"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36339"
                           xFract="0.94980249"
                           y3="4.26567"
                           yFract="0.95107154"
                           z3="8.8048"
                           zFract="0.38677142"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29536"
                           xFract="0.46700846"
                           y3="-0.20933"
                           yFract="-0.04667211"
                           z3="8.33018"
                           zFract="0.38649089"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1285"
                           xFract="0.95212182"
                           y3="2.09518"
                           yFract="0.46714023"
                           z3="8.64548"
                           zFract="0.3864478"/>
                  </atomArray>
                  <bondArray>
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1031"
                           xFract="0.14232918"
                           y3="0.63867"
                           yFract="0.14239753"
                           z3="5.39681"
                           zFract="0.25020772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4096"
                           xFract="0.1465507"
                           y3="2.87492"
                           yFract="0.64099065"
                           z3="5.5159"
                           zFract="0.24831806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69338"
                           xFract="0.641162"
                           y3="0.65617"
                           yFract="0.14629932"
                           z3="5.51462"
                           zFract="0.24825891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95892"
                           xFract="0.63982705"
                           y3="2.87115"
                           yFract="0.6401501"
                           z3="5.68009"
                           zFract="0.24870976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2923"
                           xFract="0.29560428"
                           y3="1.32866"
                           yFract="0.29623734"
                           z3="7.66047"
                           zFract="0.35235455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56621"
                           xFract="0.29497234"
                           y3="3.55188"
                           yFract="0.7919253"
                           z3="7.84906"
                           zFract="0.35385759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85458"
                           xFract="0.79096747"
                           y3="1.32866"
                           yFract="0.29623734"
                           z3="7.84343"
                           zFract="0.35358755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16399"
                           xFract="0.79528956"
                           y3="3.56907"
                           yFract="0.79575797"
                           z3="7.8166"
                           zFract="0.34480248"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45447"
                           xFract="0.44553953"
                           y3="2.00167"
                           yFract="0.44629129"
                           z3="9.7776"
                           zFract="0.44769891"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35711"
                           xFract="0.94931806"
                           y3="4.2591"
                           yFract="0.9496067"
                           z3="8.80469"
                           zFract="0.38679533"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29144"
                           xFract="0.46655603"
                           y3="-0.21208"
                           yFract="-0.04728525"
                           z3="8.32821"
                           zFract="0.38641391"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12592"
                           xFract="0.95166412"
                           y3="2.09481"
                           yFract="0.46705774"
                           z3="8.64416"
                           zFract="0.38639362"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09846"
                           xFract="0.14180308"
                           y3="0.63533"
                           yFract="0.14165284"
                           z3="5.39564"
                           zFract="0.25017153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40495"
                           xFract="0.14600378"
                           y3="2.87175"
                           yFract="0.64028387"
                           z3="5.51644"
                           zFract="0.24836224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6879"
                           xFract="0.64032246"
                           y3="0.65419"
                           yFract="0.14585786"
                           z3="5.51536"
                           zFract="0.24831292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95499"
                           xFract="0.63934048"
                           y3="2.86869"
                           yFract="0.63960162"
                           z3="5.6798"
                           zFract="0.24871153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28818"
                           xFract="0.29509652"
                           y3="1.32606"
                           yFract="0.29565764"
                           z3="7.65973"
                           zFract="0.35233589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56336"
                           xFract="0.29483006"
                           y3="3.5482"
                           yFract="0.79110481"
                           z3="7.85049"
                           zFract="0.35393938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8496"
                           xFract="0.79008688"
                           y3="1.32792"
                           yFract="0.29607235"
                           z3="7.84409"
                           zFract="0.35363428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15781"
                           xFract="0.79444796"
                           y3="3.56589"
                           yFract="0.79504896"
                           z3="7.81639"
                           zFract="0.34481572"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44857"
                           xFract="0.44496863"
                           y3="1.99654"
                           yFract="0.44514751"
                           z3="9.77608"
                           zFract="0.44765284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35253"
                           xFract="0.94896572"
                           y3="4.2543"
                           yFract="0.94853649"
                           z3="8.80462"
                           zFract="0.38681326"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28858"
                           xFract="0.46622523"
                           y3="-0.21408"
                           yFract="-0.04773116"
                           z3="8.32677"
                           zFract="0.38635761"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12405"
                           xFract="0.95133369"
                           y3="2.09453"
                           yFract="0.46699531"
                           z3="8.64319"
                           zFract="0.38635375"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09054"
                           xFract="0.14082611"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.39611"
                           zFract="0.25022487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39893"
                           xFract="0.14535305"
                           y3="2.86713"
                           yFract="0.6392538"
                           z3="5.5175"
                           zFract="0.2484373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68051"
                           xFract="0.63911699"
                           y3="0.65218"
                           yFract="0.14540971"
                           z3="5.51681"
                           zFract="0.24840596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95051"
                           xFract="0.63882421"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.67864"
                           zFract="0.24867503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28297"
                           xFract="0.29439692"
                           y3="1.32329"
                           yFract="0.29504004"
                           z3="7.65976"
                           zFract="0.35235697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55966"
                           xFract="0.29436352"
                           y3="3.54596"
                           yFract="0.79060538"
                           z3="7.8502"
                           zFract="0.35394013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84561"
                           xFract="0.78987303"
                           y3="1.3229"
                           yFract="0.29495309"
                           z3="7.84515"
                           zFract="0.35370415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15409"
                           xFract="0.79391536"
                           y3="3.56421"
                           yFract="0.79467439"
                           z3="7.81698"
                           zFract="0.34485708"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44272"
                           xFract="0.44440186"
                           y3="1.99146"
                           yFract="0.44401488"
                           z3="9.77653"
                           zFract="0.44769942"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34656"
                           xFract="0.94814806"
                           y3="4.25127"
                           yFract="0.94786093"
                           z3="8.8040"
                           zFract="0.38680632"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28205"
                           xFract="0.46548145"
                           y3="-0.21875"
                           yFract="-0.04877239"
                           z3="8.32715"
                           zFract="0.38640217"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11823"
                           xFract="0.95050616"
                           y3="2.09185"
                           yFract="0.46639778"
                           z3="8.64355"
                           zFract="0.386392"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07601"
                           xFract="0.13903326"
                           y3="0.62119"
                           yFract="0.1385002"
                           z3="5.39699"
                           zFract="0.25032357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38787"
                           xFract="0.14415775"
                           y3="2.85864"
                           yFract="0.63736087"
                           z3="5.51945"
                           zFract="0.24857534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66694"
                           xFract="0.63690112"
                           y3="0.64851"
                           yFract="0.14459145"
                           z3="5.51947"
                           zFract="0.24857667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94229"
                           xFract="0.63787699"
                           y3="2.85976"
                           yFract="0.63761059"
                           z3="5.67652"
                           zFract="0.24860844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27341"
                           xFract="0.293114"
                           y3="1.3182"
                           yFract="0.29390518"
                           z3="7.65982"
                           zFract="0.35239588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55288"
                           xFract="0.29351033"
                           y3="3.54184"
                           yFract="0.78968679"
                           z3="7.84967"
                           zFract="0.35394158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83827"
                           xFract="0.78947688"
                           y3="1.31369"
                           yFract="0.29289963"
                           z3="7.84711"
                           zFract="0.35383313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14727"
                           xFract="0.79294004"
                           y3="3.56112"
                           yFract="0.79398545"
                           z3="7.81809"
                           zFract="0.34493426"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43198"
                           xFract="0.44335949"
                           y3="1.98215"
                           yFract="0.44193912"
                           z3="9.77736"
                           zFract="0.44778509"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3356"
                           xFract="0.94664668"
                           y3="4.24571"
                           yFract="0.94662127"
                           z3="8.80286"
                           zFract="0.38679348"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27005"
                           xFract="0.46411331"
                           y3="-0.22732"
                           yFract="-0.05068315"
                           z3="8.32784"
                           zFract="0.38648364"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10755"
                           xFract="0.94898895"
                           y3="2.08692"
                           yFract="0.46529859"
                           z3="8.6442"
                           zFract="0.38646169"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06817"
                           xFract="0.13796514"
                           y3="0.61716"
                           yFract="0.13760167"
                           z3="5.39804"
                           zFract="0.25040243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38202"
                           xFract="0.1433433"
                           y3="2.85579"
                           yFract="0.63672544"
                           z3="5.51781"
                           zFract="0.24851965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66193"
                           xFract="0.63630237"
                           y3="0.64518"
                           yFract="0.14384899"
                           z3="5.51767"
                           zFract="0.24851182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93722"
                           xFract="0.63727998"
                           y3="2.85631"
                           yFract="0.63684138"
                           z3="5.67712"
                           zFract="0.24865712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2678"
                           xFract="0.29234484"
                           y3="1.31536"
                           yFract="0.29327197"
                           z3="7.66388"
                           zFract="0.35260824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54545"
                           xFract="0.29271695"
                           y3="3.53605"
                           yFract="0.78839585"
                           z3="7.84646"
                           zFract="0.35382134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83387"
                           xFract="0.78889056"
                           y3="1.31131"
                           yFract="0.29236899"
                           z3="7.84719"
                           zFract="0.35385357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14177"
                           xFract="0.79243538"
                           y3="3.55609"
                           yFract="0.79286396"
                           z3="7.81825"
                           zFract="0.34496607"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4268"
                           xFract="0.44272455"
                           y3="1.97885"
                           yFract="0.44120336"
                           z3="9.77859"
                           zFract="0.44786354"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33212"
                           xFract="0.946236"
                           y3="4.24335"
                           yFract="0.94609509"
                           z3="8.80543"
                           zFract="0.38692864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26242"
                           xFract="0.46315465"
                           y3="-0.23197"
                           yFract="-0.05171991"
                           z3="8.33121"
                           zFract="0.38667231"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09829"
                           xFract="0.94776514"
                           y3="2.08182"
                           yFract="0.46416149"
                           z3="8.64583"
                           zFract="0.38657379"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0605"
                           xFract="0.136921"
                           y3="0.61321"
                           yFract="0.13672098"
                           z3="5.39908"
                           zFract="0.2504802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37629"
                           xFract="0.14254539"
                           y3="2.8530"
                           yFract="0.63610338"
                           z3="5.51621"
                           zFract="0.2484654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65704"
                           xFract="0.63571795"
                           y3="0.64193"
                           yFract="0.14312438"
                           z3="5.51592"
                           zFract="0.24844884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93225"
                           xFract="0.63669452"
                           y3="2.85293"
                           yFract="0.63608777"
                           z3="5.67771"
                           zFract="0.24870493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26231"
                           xFract="0.29159222"
                           y3="1.31258"
                           yFract="0.29265215"
                           z3="7.66785"
                           zFract="0.35281591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53819"
                           xFract="0.29194088"
                           y3="3.5304"
                           yFract="0.78713613"
                           z3="7.84331"
                           zFract="0.35370321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82956"
                           xFract="0.78831719"
                           y3="1.30897"
                           yFract="0.29184726"
                           z3="7.84726"
                           zFract="0.35387322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13639"
                           xFract="0.7919428"
                           y3="3.55116"
                           yFract="0.79176477"
                           z3="7.8184"
                           zFract="0.3449969"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42175"
                           xFract="0.44210697"
                           y3="1.97562"
                           yFract="0.4404832"
                           z3="9.77979"
                           zFract="0.44794009"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32871"
                           xFract="0.94583219"
                           y3="4.24105"
                           yFract="0.94558228"
                           z3="8.80794"
                           zFract="0.38706066"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25495"
                           xFract="0.4622147"
                           y3="-0.23651"
                           yFract="-0.05273215"
                           z3="8.33451"
                           zFract="0.38685705"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08923"
                           xFract="0.94656889"
                           y3="2.07682"
                           yFract="0.4630467"
                           z3="8.64741"
                           zFract="0.38668277"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05684"
                           xFract="0.13641778"
                           y3="0.61137"
                           yFract="0.13631073"
                           z3="5.40007"
                           zFract="0.25054051"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37166"
                           xFract="0.14195459"
                           y3="2.85026"
                           yFract="0.63549247"
                           z3="5.51432"
                           zFract="0.24839423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65251"
                           xFract="0.63521867"
                           y3="0.63854"
                           yFract="0.14236854"
                           z3="5.51485"
                           zFract="0.24841712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92747"
                           xFract="0.63603696"
                           y3="2.85053"
                           yFract="0.63555267"
                           z3="5.67844"
                           zFract="0.24875715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25721"
                           xFract="0.29132148"
                           y3="1.30614"
                           yFract="0.29121629"
                           z3="7.67288"
                           zFract="0.35307854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53251"
                           xFract="0.29117929"
                           y3="3.52737"
                           yFract="0.78646056"
                           z3="7.84135"
                           zFract="0.35363224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82235"
                           xFract="0.78739642"
                           y3="1.30471"
                           yFract="0.29089746"
                           z3="7.84593"
                           zFract="0.35383843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12965"
                           xFract="0.79085967"
                           y3="3.54918"
                           yFract="0.79132331"
                           z3="7.82041"
                           zFract="0.34511443"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41803"
                           xFract="0.4416299"
                           y3="1.97344"
                           yFract="0.43999715"
                           z3="9.78144"
                           zFract="0.44803226"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32596"
                           xFract="0.94555154"
                           y3="4.23879"
                           yFract="0.94507839"
                           z3="8.80971"
                           zFract="0.38715583"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24851"
                           xFract="0.46142835"
                           y3="-0.24064"
                           yFract="-0.05365297"
                           z3="8.33559"
                           zFract="0.38693345"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08235"
                           xFract="0.94570858"
                           y3="2.07259"
                           yFract="0.46210358"
                           z3="8.6503"
                           zFract="0.38684595"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0549"
                           xFract="0.13615156"
                           y3="0.61039"
                           yFract="0.13609223"
                           z3="5.4006"
                           zFract="0.25057273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3692"
                           xFract="0.14164115"
                           y3="2.8488"
                           yFract="0.63516695"
                           z3="5.51332"
                           zFract="0.24835661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.63495377"
                           y3="0.63673"
                           yFract="0.14196499"
                           z3="5.51428"
                           zFract="0.24840023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92493"
                           xFract="0.63568695"
                           y3="2.84926"
                           yFract="0.63526951"
                           z3="5.67883"
                           zFract="0.24878499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2545"
                           xFract="0.2911785"
                           y3="1.30271"
                           yFract="0.29045154"
                           z3="7.67556"
                           zFract="0.35321845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52949"
                           xFract="0.29077424"
                           y3="3.52576"
                           yFract="0.7861016"
                           z3="7.8403"
                           zFract="0.35359414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81851"
                           xFract="0.78690503"
                           y3="1.30245"
                           yFract="0.29039357"
                           z3="7.84522"
                           zFract="0.35381981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12607"
                           xFract="0.79028527"
                           y3="3.54812"
                           yFract="0.79108697"
                           z3="7.82148"
                           zFract="0.34517698"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41606"
                           xFract="0.44137788"
                           y3="1.97228"
                           yFract="0.43973851"
                           z3="9.78231"
                           zFract="0.4480809"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32449"
                           xFract="0.94540062"
                           y3="4.23759"
                           yFract="0.94481084"
                           z3="8.81065"
                           zFract="0.38720639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24508"
                           xFract="0.46100846"
                           y3="-0.24283"
                           yFract="-0.05414125"
                           z3="8.33617"
                           zFract="0.38697435"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07869"
                           xFract="0.94525088"
                           y3="2.07034"
                           yFract="0.46160192"
                           z3="8.65183"
                           zFract="0.38693241"/>
                  </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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05665"
                           xFract="0.13637327"
                           y3="0.61144"
                           yFract="0.13632634"
                           z3="5.40085"
                           zFract="0.25057772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36809"
                           xFract="0.14156538"
                           y3="2.84755"
                           yFract="0.63488825"
                           z3="5.51471"
                           zFract="0.24842744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64862"
                           xFract="0.63476982"
                           y3="0.63581"
                           yFract="0.14175986"
                           z3="5.51539"
                           zFract="0.24845837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92307"
                           xFract="0.63539066"
                           y3="2.84869"
                           yFract="0.63514243"
                           z3="5.67873"
                           zFract="0.24878659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25023"
                           xFract="0.29047293"
                           y3="1.30163"
                           yFract="0.29021074"
                           z3="7.67741"
                           zFract="0.35331981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52727"
                           xFract="0.29039614"
                           y3="3.5253"
                           yFract="0.78599904"
                           z3="7.84032"
                           zFract="0.35360226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81539"
                           xFract="0.78650065"
                           y3="1.30066"
                           yFract="0.28999447"
                           z3="7.84433"
                           zFract="0.35378984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12463"
                           xFract="0.79025899"
                           y3="3.54585"
                           yFract="0.79058085"
                           z3="7.82357"
                           zFract="0.34528347"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41426"
                           xFract="0.44106209"
                           y3="1.97199"
                           yFract="0.43967385"
                           z3="9.78329"
                           zFract="0.44813279"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32238"
                           xFract="0.94520816"
                           y3="4.23565"
                           yFract="0.9443783"
                           z3="8.81019"
                           zFract="0.38719403"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24252"
                           xFract="0.46081785"
                           y3="-0.24557"
                           yFract="-0.05475216"
                           z3="8.33608"
                           zFract="0.38698207"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0776"
                           xFract="0.94516232"
                           y3="2.06924"
                           yFract="0.46135666"
                           z3="8.65227"
                           zFract="0.38695814"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05832"
                           xFract="0.13658618"
                           y3="0.61243"
                           yFract="0.13654707"
                           z3="5.40109"
                           zFract="0.25058256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36703"
                           xFract="0.14149262"
                           y3="2.84636"
                           yFract="0.63462293"
                           z3="5.51604"
                           zFract="0.2484952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64721"
                           xFract="0.63459385"
                           y3="0.63494"
                           yFract="0.14156589"
                           z3="5.51645"
                           zFract="0.24851387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9213"
                           xFract="0.63510956"
                           y3="2.84814"
                           yFract="0.6350198"
                           z3="5.67863"
                           zFract="0.2487879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24617"
                           xFract="0.28980241"
                           y3="1.3006"
                           yFract="0.28998109"
                           z3="7.67918"
                           zFract="0.3534167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52516"
                           xFract="0.29003708"
                           y3="3.52486"
                           yFract="0.78590093"
                           z3="7.84035"
                           zFract="0.35361049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81241"
                           xFract="0.78611333"
                           y3="1.29896"
                           yFract="0.28961544"
                           z3="7.84349"
                           zFract="0.35376167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12325"
                           xFract="0.79023209"
                           y3="3.54369"
                           yFract="0.79009926"
                           z3="7.82556"
                           zFract="0.34538488"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41255"
                           xFract="0.4407626"
                           y3="1.97171"
                           yFract="0.43961143"
                           z3="9.78421"
                           zFract="0.44818157"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32037"
                           xFract="0.94502614"
                           y3="4.23379"
                           yFract="0.9439636"
                           z3="8.80975"
                           zFract="0.38718219"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24009"
                           xFract="0.46063682"
                           y3="-0.24817"
                           yFract="-0.05533185"
                           z3="8.3360"
                           zFract="0.38698965"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07656"
                           xFract="0.94507787"
                           y3="2.06819"
                           yFract="0.46112256"
                           z3="8.65268"
                           zFract="0.38698223"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05937"
                           xFract="0.13669255"
                           y3="0.6133"
                           yFract="0.13674105"
                           z3="5.40044"
                           zFract="0.25054743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36701"
                           xFract="0.14140101"
                           y3="2.84715"
                           yFract="0.63479907"
                           z3="5.51835"
                           zFract="0.24860285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64799"
                           xFract="0.63484682"
                           y3="0.63402"
                           yFract="0.14136077"
                           z3="5.51871"
                           zFract="0.24861971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92096"
                           xFract="0.63502161"
                           y3="2.84834"
                           yFract="0.63506439"
                           z3="5.67887"
                           zFract="0.24879986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24434"
                           xFract="0.28961299"
                           y3="1.29912"
                           yFract="0.28965111"
                           z3="7.68061"
                           zFract="0.35349187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5236"
                           xFract="0.28994984"
                           y3="3.52293"
                           yFract="0.78547062"
                           z3="7.84043"
                           zFract="0.35362199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80951"
                           xFract="0.78557822"
                           y3="1.29873"
                           yFract="0.28956416"
                           z3="7.84312"
                           zFract="0.35375297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12041"
                           xFract="0.78990516"
                           y3="3.54169"
                           yFract="0.78965334"
                           z3="7.82592"
                           zFract="0.34541339"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41091"
                           xFract="0.44051884"
                           y3="1.97105"
                           yFract="0.43946427"
                           z3="9.78458"
                           zFract="0.44820485"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31745"
                           xFract="0.94463377"
                           y3="4.23224"
                           yFract="0.94361801"
                           z3="8.80951"
                           zFract="0.38718189"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23828"
                           xFract="0.46054122"
                           y3="-0.25046"
                           yFract="-0.05584243"
                           z3="8.33613"
                           zFract="0.38700483"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07384"
                           xFract="0.94471084"
                           y3="2.06676"
                           yFract="0.46080372"
                           z3="8.65355"
                           zFract="0.38703348"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0603"
                           xFract="0.13678794"
                           y3="0.61406"
                           yFract="0.1369105"
                           z3="5.39987"
                           zFract="0.2505166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36698"
                           xFract="0.14131747"
                           y3="2.84785"
                           yFract="0.63495514"
                           z3="5.52039"
                           zFract="0.24869795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64868"
                           xFract="0.63506907"
                           y3="0.63322"
                           yFract="0.1411824"
                           z3="5.52071"
                           zFract="0.24871336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92065"
                           xFract="0.63494391"
                           y3="2.8485"
                           yFract="0.63510006"
                           z3="5.67907"
                           zFract="0.24880992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24272"
                           xFract="0.28944529"
                           y3="1.29781"
                           yFract="0.28935904"
                           z3="7.68187"
                           zFract="0.35355814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52223"
                           xFract="0.2898749"
                           y3="3.52122"
                           yFract="0.78508936"
                           z3="7.84051"
                           zFract="0.35363257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80696"
                           xFract="0.78510745"
                           y3="1.29853"
                           yFract="0.28951957"
                           z3="7.8428"
                           zFract="0.35374558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1179"
                           xFract="0.78961649"
                           y3="3.53992"
                           yFract="0.7892587"
                           z3="7.82624"
                           zFract="0.34543868"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40946"
                           xFract="0.44030404"
                           y3="1.97046"
                           yFract="0.43933273"
                           z3="9.7849"
                           zFract="0.4482251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31488"
                           xFract="0.94428906"
                           y3="4.23087"
                           yFract="0.94331255"
                           z3="8.8093"
                           zFract="0.38718169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23668"
                           xFract="0.46045513"
                           y3="-0.25247"
                           yFract="-0.05629058"
                           z3="8.33625"
                           zFract="0.38701846"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07143"
                           xFract="0.94438485"
                           y3="2.0655"
                           yFract="0.4605228"
                           z3="8.65432"
                           zFract="0.38707885"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06062"
                           xFract="0.13678205"
                           y3="0.61467"
                           yFract="0.1370465"
                           z3="5.39937"
                           zFract="0.25049109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36874"
                           xFract="0.14153223"
                           y3="2.84898"
                           yFract="0.63520708"
                           z3="5.52161"
                           zFract="0.24874851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65067"
                           xFract="0.63537161"
                           y3="0.63396"
                           yFract="0.14134739"
                           z3="5.5220"
                           zFract="0.2487672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92156"
                           xFract="0.63508541"
                           y3="2.84881"
                           yFract="0.63516918"
                           z3="5.67864"
                           zFract="0.2487865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24154"
                           xFract="0.28942041"
                           y3="1.29598"
                           yFract="0.28895102"
                           z3="7.68319"
                           zFract="0.35362684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5181"
                           xFract="0.28920195"
                           y3="3.52009"
                           yFract="0.78483742"
                           z3="7.84069"
                           zFract="0.35365486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80538"
                           xFract="0.78507187"
                           y3="1.2961"
                           yFract="0.28897778"
                           z3="7.84331"
                           zFract="0.35377824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11616"
                           xFract="0.78940782"
                           y3="3.53877"
                           yFract="0.7890023"
                           z3="7.82589"
                           zFract="0.34542912"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40671"
                           xFract="0.43992121"
                           y3="1.96912"
                           yFract="0.43903396"
                           z3="9.78534"
                           zFract="0.44825602"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31154"
                           xFract="0.94375441"
                           y3="4.22987"
                           yFract="0.94308959"
                           z3="8.8082"
                           zFract="0.38714114"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23441"
                           xFract="0.46019064"
                           y3="-0.25404"
                           yFract="-0.05664062"
                           z3="8.33736"
                           zFract="0.38707997"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06702"
                           xFract="0.94384658"
                           y3="2.06267"
                           yFract="0.45989182"
                           z3="8.65563"
                           zFract="0.38715806"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06073"
                           xFract="0.13678"
                           y3="0.61488"
                           yFract="0.13709332"
                           z3="5.3992"
                           zFract="0.2504824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36933"
                           xFract="0.14160409"
                           y3="2.84936"
                           yFract="0.63529181"
                           z3="5.52202"
                           zFract="0.24876551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65135"
                           xFract="0.63547531"
                           y3="0.63421"
                           yFract="0.14140313"
                           z3="5.52244"
                           zFract="0.24878557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92187"
                           xFract="0.63513312"
                           y3="2.84892"
                           yFract="0.63519371"
                           z3="5.6785"
                           zFract="0.24877882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24114"
                           xFract="0.28941193"
                           y3="1.29536"
                           yFract="0.28881279"
                           z3="7.68364"
                           zFract="0.35365025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51671"
                           xFract="0.28897542"
                           y3="3.51971"
                           yFract="0.78475269"
                           z3="7.84075"
                           zFract="0.35366234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80485"
                           xFract="0.78506048"
                           y3="1.29528"
                           yFract="0.28879495"
                           z3="7.84348"
                           zFract="0.35378916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11557"
                           xFract="0.78933707"
                           y3="3.53838"
                           yFract="0.78891535"
                           z3="7.82578"
                           zFract="0.34542629"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40578"
                           xFract="0.4397925"
                           y3="1.96866"
                           yFract="0.4389314"
                           z3="9.78548"
                           zFract="0.44826608"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31041"
                           xFract="0.94357371"
                           y3="4.22953"
                           yFract="0.94301379"
                           z3="8.80782"
                           zFract="0.38712705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23364"
                           xFract="0.46010175"
                           y3="-0.25458"
                           yFract="-0.05676102"
                           z3="8.33774"
                           zFract="0.38710101"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06552"
                           xFract="0.9436632"
                           y3="2.06171"
                           yFract="0.45967778"
                           z3="8.65608"
                           zFract="0.38718521"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06187"
                           xFract="0.13695152"
                           y3="0.61532"
                           yFract="0.13719142"
                           z3="5.39974"
                           zFract="0.25050384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37135"
                           xFract="0.14198462"
                           y3="2.84945"
                           yFract="0.63531188"
                           z3="5.52122"
                           zFract="0.24872181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65227"
                           xFract="0.63542993"
                           y3="0.63622"
                           yFract="0.14185128"
                           z3="5.52152"
                           zFract="0.24873618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92377"
                           xFract="0.63540605"
                           y3="2.84977"
                           yFract="0.63538322"
                           z3="5.67804"
                           zFract="0.24875023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23891"
                           xFract="0.28912963"
                           y3="1.29402"
                           yFract="0.28851402"
                           z3="7.68449"
                           zFract="0.353699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51524"
                           xFract="0.2887712"
                           y3="3.51899"
                           yFract="0.78459216"
                           z3="7.84114"
                           zFract="0.35368617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80435"
                           xFract="0.78507487"
                           y3="1.29428"
                           yFract="0.28857199"
                           z3="7.84378"
                           zFract="0.35380641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11233"
                           xFract="0.78898945"
                           y3="3.53587"
                           yFract="0.78835572"
                           z3="7.82542"
                           zFract="0.34542285"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40226"
                           xFract="0.43927968"
                           y3="1.96715"
                           yFract="0.43859473"
                           z3="9.78603"
                           zFract="0.44830469"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30734"
                           xFract="0.94309014"
                           y3="4.22854"
                           yFract="0.94279306"
                           z3="8.8080"
                           zFract="0.38714605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23092"
                           xFract="0.45973583"
                           y3="-0.25602"
                           yFract="-0.05708208"
                           z3="8.33848"
                           zFract="0.38714615"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06238"
                           xFract="0.94334602"
                           y3="2.0591"
                           yFract="0.45909585"
                           z3="8.65652"
                           zFract="0.38721938"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="1.06211"
                           xFract="0.13698793"
                           y3="0.61541"
                           yFract="0.13721149"
                           z3="5.39984"
                           zFract="0.25050771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37176"
                           xFract="0.14206166"
                           y3="2.84947"
                           yFract="0.63531633"
                           z3="5.52105"
                           zFract="0.24871258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65246"
                           xFract="0.63542113"
                           y3="0.63663"
                           yFract="0.14194269"
                           z3="5.52134"
                           zFract="0.24872646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92416"
                           xFract="0.63546256"
                           y3="2.84994"
                           yFract="0.63542113"
                           z3="5.67795"
                           zFract="0.24874458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23846"
                           xFract="0.28907262"
                           y3="1.29375"
                           yFract="0.28845382"
                           z3="7.68466"
                           zFract="0.35370876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51495"
                           xFract="0.28873068"
                           y3="3.51885"
                           yFract="0.78456095"
                           z3="7.84122"
                           zFract="0.35369101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80424"
                           xFract="0.78507582"
                           y3="1.29408"
                           yFract="0.2885274"
                           z3="7.84384"
                           zFract="0.35380989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11167"
                           xFract="0.78891738"
                           y3="3.53537"
                           yFract="0.78824424"
                           z3="7.82534"
                           zFract="0.34542182"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40155"
                           xFract="0.43917685"
                           y3="1.96684"
                           yFract="0.43852561"
                           z3="9.78615"
                           zFract="0.44831291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30672"
                           xFract="0.94299249"
                           y3="4.22834"
                           yFract="0.94274847"
                           z3="8.80804"
                           zFract="0.38715006"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23038"
                           xFract="0.45966364"
                           y3="-0.25631"
                           yFract="-0.05714674"
                           z3="8.33863"
                           zFract="0.38715527"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06174"
                           xFract="0.94328116"
                           y3="2.05857"
                           yFract="0.45897769"
                           z3="8.65661"
                           zFract="0.38722635"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.06366"
                           xFract="0.13726315"
                           y3="0.61563"
                           yFract="0.13726054"
                           z3="5.40074"
                           zFract="0.25054531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37215"
                           xFract="0.14210818"
                           y3="2.84973"
                           yFract="0.6353743"
                           z3="5.52044"
                           zFract="0.24868225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65272"
                           xFract="0.63541586"
                           y3="0.63713"
                           yFract="0.14205417"
                           z3="5.52081"
                           zFract="0.24869989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9258"
                           xFract="0.63568411"
                           y3="2.8508"
                           yFract="0.63561287"
                           z3="5.67729"
                           zFract="0.24870729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23714"
                           xFract="0.28887074"
                           y3="1.29327"
                           yFract="0.2883468"
                           z3="7.68496"
                           zFract="0.35372752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51376"
                           xFract="0.28863167"
                           y3="3.51767"
                           yFract="0.78429786"
                           z3="7.84156"
                           zFract="0.35371245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80152"
                           xFract="0.78470878"
                           y3="1.29265"
                           yFract="0.28820857"
                           z3="7.84304"
                           zFract="0.35378241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11033"
                           xFract="0.78873273"
                           y3="3.5347"
                           yFract="0.78809486"
                           z3="7.8253"
                           zFract="0.34542492"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39804"
                           xFract="0.43861599"
                           y3="1.96578"
                           yFract="0.43828928"
                           z3="9.78624"
                           zFract="0.44832905"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30445"
                           xFract="0.94271578"
                           y3="4.22688"
                           yFract="0.94242295"
                           z3="8.80817"
                           zFract="0.38716517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22848"
                           xFract="0.45941959"
                           y3="-0.25742"
                           yFract="-0.05739423"
                           z3="8.3390"
                           zFract="0.38718005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06116"
                           xFract="0.94328675"
                           y3="2.05751"
                           yFract="0.45874135"
                           z3="8.65709"
                           zFract="0.38725243"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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">-33.64678364</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.60672013</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-33.63342914</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5990</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4450925E-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="1.06366"
                        xFract="0.13726315"
                        y3="0.61563"
                        yFract="0.13726054"
                        z3="5.40074"
                        zFract="0.25054531"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37215"
                        xFract="0.14210818"
                        y3="2.84973"
                        yFract="0.6353743"
                        z3="5.52044"
                        zFract="0.24868225"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65272"
                        xFract="0.63541586"
                        y3="0.63713"
                        yFract="0.14205417"
                        z3="5.52081"
                        zFract="0.24869989"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9258"
                        xFract="0.63568411"
                        y3="2.8508"
                        yFract="0.63561287"
                        z3="5.67729"
                        zFract="0.24870729"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23714"
                        xFract="0.28887074"
                        y3="1.29327"
                        yFract="0.2883468"
                        z3="7.68496"
                        zFract="0.35372752"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51376"
                        xFract="0.28863167"
                        y3="3.51767"
                        yFract="0.78429786"
                        z3="7.84156"
                        zFract="0.35371245"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80152"
                        xFract="0.78470878"
                        y3="1.29265"
                        yFract="0.28820857"
                        z3="7.84304"
                        zFract="0.35378241"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11033"
                        xFract="0.78873273"
                        y3="3.5347"
                        yFract="0.78809486"
                        z3="7.8253"
                        zFract="0.34542492"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39804"
                        xFract="0.43861599"
                        y3="1.96578"
                        yFract="0.43828928"
                        z3="9.78624"
                        zFract="0.44832905"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.30445"
                        xFract="0.94271578"
                        y3="4.22688"
                        yFract="0.94242295"
                        z3="8.80817"
                        zFract="0.38716517"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.22848"
                        xFract="0.45941959"
                        y3="-0.25742"
                        yFract="-0.05739423"
                        z3="8.3390"
                        zFract="0.38718005"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.06116"
                        xFract="0.94328675"
                        y3="2.05751"
                        yFract="0.45874135"
                        z3="8.65709"
                        zFract="0.38725243"/>
               </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 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
