<?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">2025-08-29T12:58:44.000</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="Cl"
                        id="a18"
                        x3="1.74733696"
                        xFract="0.0350313"
                        y3="2.72621691"
                        yFract="0.60783589"
                        z3="9.60624198"
                        zFract="0.44333533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42237226"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.97818097"
                        zFract="0.39479975"/>
               </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="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 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 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="HCl2Cu16">
                  <atomArray count="1 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05876747"
                        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="Cl"
                        id="a18"
                        x3="1.74733699"
                        xFract="0.0350313"
                        y3="2.72621692"
                        yFract="0.60783589"
                        z3="9.60624203"
                        zFract="0.44333533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.42237224"
                        xFract="0.96278007"
                        y3="4.25149243"
                        yFract="0.94791052"
                        z3="8.97818095"
                        zFract="0.39479975"/>
               </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="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 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 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="HCl2Cu16">
                  <atomArray count="1 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">191.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           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"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <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="Cl"
                           id="a18"
                           x3="1.74734"
                           xFract="0.03503154"
                           y3="2.72622"
                           yFract="0.60783658"
                           z3="9.60624"
                           zFract="0.44333522"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42237"
                           xFract="0.9627799"
                           y3="4.25149"
                           yFract="0.94790998"
                           z3="8.97818"
                           zFract="0.39479971"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05952"
                           xFract="0.13625175"
                           y3="0.61753"
                           yFract="0.13768416"
                           z3="5.36659"
                           zFract="0.24894392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35533"
                           xFract="0.13612092"
                           y3="2.87436"
                           yFract="0.6408658"
                           z3="5.52456"
                           zFract="0.24888391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66134"
                           xFract="0.63922808"
                           y3="0.61781"
                           yFract="0.13774659"
                           z3="5.5264"
                           zFract="0.24897085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9439"
                           xFract="0.63759629"
                           y3="2.86509"
                           yFract="0.63879896"
                           z3="5.66372"
                           zFract="0.24799138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23929"
                           xFract="0.28830238"
                           y3="1.30213"
                           yFract="0.29032222"
                           z3="7.47446"
                           zFract="0.34378153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51042"
                           xFract="0.28395217"
                           y3="3.55399"
                           yFract="0.79239574"
                           z3="7.71466"
                           zFract="0.34767814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82028"
                           xFract="0.78943737"
                           y3="1.28273"
                           yFract="0.28599681"
                           z3="7.71828"
                           zFract="0.34786246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12078"
                           xFract="0.78839406"
                           y3="3.55594"
                           yFract="0.79283052"
                           z3="7.86823"
                           zFract="0.34738343"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65703"
                           xFract="0.59594546"
                           y3="2.74075"
                           yFract="0.61107618"
                           z3="9.67421"
                           zFract="0.43811977"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.78067"
                           xFract="0.04341102"
                           y3="2.70879"
                           yFract="0.6039504"
                           z3="9.62881"
                           zFract="0.44433232"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42539"
                           xFract="0.96179"
                           y3="4.26566"
                           yFract="0.95106931"
                           z3="8.96816"
                           zFract="0.3942949"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06177"
                           xFract="0.13649794"
                           y3="0.61923"
                           yFract="0.1380632"
                           z3="5.36345"
                           zFract="0.24878654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35569"
                           xFract="0.13652038"
                           y3="2.87139"
                           yFract="0.64020361"
                           z3="5.51797"
                           zFract="0.24857712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65871"
                           xFract="0.63864633"
                           y3="0.61847"
                           yFract="0.13789375"
                           z3="5.52485"
                           zFract="0.24890425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94364"
                           xFract="0.63751937"
                           y3="2.86533"
                           yFract="0.63885247"
                           z3="5.66957"
                           zFract="0.24826755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23955"
                           xFract="0.2886192"
                           y3="1.29973"
                           yFract="0.28978712"
                           z3="7.4749"
                           zFract="0.34380553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52065"
                           xFract="0.2851325"
                           y3="3.56117"
                           yFract="0.79399659"
                           z3="7.70454"
                           zFract="0.34715948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81841"
                           xFract="0.79004764"
                           y3="1.27398"
                           yFract="0.28404591"
                           z3="7.71393"
                           zFract="0.34767737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1160"
                           xFract="0.78598615"
                           y3="3.5693"
                           yFract="0.79580925"
                           z3="7.83837"
                           zFract="0.34596702"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54375"
                           xFract="0.57400183"
                           y3="2.74114"
                           yFract="0.61116313"
                           z3="9.68979"
                           zFract="0.43918058"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88068"
                           xFract="0.06855219"
                           y3="2.65651"
                           yFract="0.59229407"
                           z3="9.69651"
                           zFract="0.44732309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43445"
                           xFract="0.9588192"
                           y3="4.30818"
                           yFract="0.96054955"
                           z3="8.93809"
                           zFract="0.39277995"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06627"
                           xFract="0.13699142"
                           y3="0.62262"
                           yFract="0.13881903"
                           z3="5.35716"
                           zFract="0.24847132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3564"
                           xFract="0.13731846"
                           y3="2.86544"
                           yFract="0.638877"
                           z3="5.5048"
                           zFract="0.24796404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65346"
                           xFract="0.63748475"
                           y3="0.61979"
                           yFract="0.13818805"
                           z3="5.52175"
                           zFract="0.24877103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94312"
                           xFract="0.63736553"
                           y3="2.86581"
                           yFract="0.63895949"
                           z3="5.68127"
                           zFract="0.2488199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24008"
                           xFract="0.28925476"
                           y3="1.29493"
                           yFract="0.28871691"
                           z3="7.47578"
                           zFract="0.34385351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54112"
                           xFract="0.2874962"
                           y3="3.57552"
                           yFract="0.79719606"
                           z3="7.6843"
                           zFract="0.34612214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81468"
                           xFract="0.791269"
                           y3="1.25649"
                           yFract="0.28014635"
                           z3="7.70523"
                           zFract="0.34730714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10644"
                           xFract="0.78117146"
                           y3="3.59601"
                           yFract="0.8017645"
                           z3="7.77867"
                           zFract="0.34313517"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.31718"
                           xFract="0.53011263"
                           y3="2.74192"
                           yFract="0.61133704"
                           z3="9.72095"
                           zFract="0.44130223"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08068"
                           xFract="0.11883178"
                           y3="2.55194"
                           yFract="0.5689792"
                           z3="9.83191"
                           zFract="0.45330468"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45257"
                           xFract="0.95287981"
                           y3="4.3932"
                           yFract="0.97950557"
                           z3="8.87796"
                           zFract="0.38975057"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06334"
                           xFract="0.13667041"
                           y3="0.62041"
                           yFract="0.13832629"
                           z3="5.36124"
                           zFract="0.24867584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35594"
                           xFract="0.13680083"
                           y3="2.8693"
                           yFract="0.63973762"
                           z3="5.51336"
                           zFract="0.24836253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65687"
                           xFract="0.63823951"
                           y3="0.61893"
                           yFract="0.13799631"
                           z3="5.52376"
                           zFract="0.2488574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94346"
                           xFract="0.63746569"
                           y3="2.8655"
                           yFract="0.63889038"
                           z3="5.67367"
                           zFract="0.2484611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23974"
                           xFract="0.28884252"
                           y3="1.29805"
                           yFract="0.28941255"
                           z3="7.47521"
                           zFract="0.34382241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52782"
                           xFract="0.28596114"
                           y3="3.56619"
                           yFract="0.79511585"
                           z3="7.69745"
                           zFract="0.34679612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8171"
                           xFract="0.79047408"
                           y3="1.26786"
                           yFract="0.2826814"
                           z3="7.71088"
                           zFract="0.34754757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11265"
                           xFract="0.78429896"
                           y3="3.57866"
                           yFract="0.79789615"
                           z3="7.81746"
                           zFract="0.34497516"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46437"
                           xFract="0.55862538"
                           y3="2.74141"
                           yFract="0.61122333"
                           z3="9.70071"
                           zFract="0.43992405"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.95075"
                           xFract="0.08616808"
                           y3="2.61987"
                           yFract="0.58412484"
                           z3="9.74394"
                           zFract="0.4494184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4408"
                           xFract="0.95673941"
                           y3="4.33796"
                           yFract="0.96718928"
                           z3="8.91703"
                           zFract="0.39171892"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06463"
                           xFract="0.13680874"
                           y3="0.62141"
                           yFract="0.13854925"
                           z3="5.35862"
                           zFract="0.24854691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35693"
                           xFract="0.13721324"
                           y3="2.86731"
                           yFract="0.63929393"
                           z3="5.50922"
                           zFract="0.24816779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65558"
                           xFract="0.63777355"
                           y3="0.62088"
                           yFract="0.13843108"
                           z3="5.51963"
                           zFract="0.24866314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94285"
                           xFract="0.63742883"
                           y3="2.86477"
                           yFract="0.63872761"
                           z3="5.67522"
                           zFract="0.24853716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2372"
                           xFract="0.28795275"
                           y3="1.30164"
                           yFract="0.29021297"
                           z3="7.48021"
                           zFract="0.34405949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53206"
                           xFract="0.28644322"
                           y3="3.56923"
                           yFract="0.79579365"
                           z3="7.69138"
                           zFract="0.34649261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81776"
                           xFract="0.79024961"
                           y3="1.27103"
                           yFract="0.28338818"
                           z3="7.71064"
                           zFract="0.34752905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11253"
                           xFract="0.78431241"
                           y3="3.57833"
                           yFract="0.79782258"
                           z3="7.81778"
                           zFract="0.34499114"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46986"
                           xFract="0.55970786"
                           y3="2.74122"
                           yFract="0.61118097"
                           z3="9.71162"
                           zFract="0.44042293"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.94197"
                           xFract="0.08761593"
                           y3="2.59155"
                           yFract="0.57781063"
                           z3="9.76433"
                           zFract="0.45045241"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44072"
                           xFract="0.95468595"
                           y3="4.35631"
                           yFract="0.97128059"
                           z3="8.90003"
                           zFract="0.39088696"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0685"
                           xFract="0.13722596"
                           y3="0.62439"
                           yFract="0.13921367"
                           z3="5.35073"
                           zFract="0.24815876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35992"
                           xFract="0.13845656"
                           y3="2.86132"
                           yFract="0.6379584"
                           z3="5.4968"
                           zFract="0.24758357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65169"
                           xFract="0.63637178"
                           y3="0.62673"
                           yFract="0.13973539"
                           z3="5.50724"
                           zFract="0.24808041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94104"
                           xFract="0.63731991"
                           y3="2.8626"
                           yFract="0.63824379"
                           z3="5.67988"
                           zFract="0.24876573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2296"
                           xFract="0.28528842"
                           y3="1.3124"
                           yFract="0.29261201"
                           z3="7.49521"
                           zFract="0.34477069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54475"
                           xFract="0.28788479"
                           y3="3.57834"
                           yFract="0.79782481"
                           z3="7.67319"
                           zFract="0.34558312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81972"
                           xFract="0.789569"
                           y3="1.28057"
                           yFract="0.28551521"
                           z3="7.70992"
                           zFract="0.34747352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11218"
                           xFract="0.78435136"
                           y3="3.57737"
                           yFract="0.79760854"
                           z3="7.81876"
                           zFract="0.34503996"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.48631"
                           xFract="0.56295365"
                           y3="2.74063"
                           yFract="0.61104943"
                           z3="9.74438"
                           zFract="0.44192107"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.91565"
                           xFract="0.09196447"
                           y3="2.50658"
                           yFract="0.55886576"
                           z3="9.82548"
                           zFract="0.45355346"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44047"
                           xFract="0.94852475"
                           y3="4.41135"
                           yFract="0.98355228"
                           z3="8.84905"
                           zFract="0.38839208"/>
                  </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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07625"
                           xFract="0.13806344"
                           y3="0.63034"
                           yFract="0.14054028"
                           z3="5.33496"
                           zFract="0.24738291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3659"
                           xFract="0.14094319"
                           y3="2.84934"
                           yFract="0.63528735"
                           z3="5.47196"
                           zFract="0.24641513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64392"
                           xFract="0.63357019"
                           y3="0.63843"
                           yFract="0.14234402"
                           z3="5.48245"
                           zFract="0.24691445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9374"
                           xFract="0.63709931"
                           y3="2.85825"
                           yFract="0.63727392"
                           z3="5.68919"
                           zFract="0.24922246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21439"
                           xFract="0.27995671"
                           y3="1.33393"
                           yFract="0.29741233"
                           z3="7.52522"
                           zFract="0.34619358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57014"
                           xFract="0.29076986"
                           y3="3.59656"
                           yFract="0.80188713"
                           z3="7.63681"
                           zFract="0.34376413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82365"
                           xFract="0.78821083"
                           y3="1.29964"
                           yFract="0.28976705"
                           z3="7.70848"
                           zFract="0.34736243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11148"
                           xFract="0.78443149"
                           y3="3.57543"
                           yFract="0.797176"
                           z3="7.8207"
                           zFract="0.34513669"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.51922"
                           xFract="0.56944494"
                           y3="2.73947"
                           yFract="0.61079079"
                           z3="9.8099"
                           zFract="0.44491729"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.8630"
                           xFract="0.1006585"
                           y3="2.33665"
                           yFract="0.52097826"
                           z3="9.94777"
                           zFract="0.45975511"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86341"
                           xFract="0.93620695"
                           y3="0.0363"
                           yFract="0.00809343"
                           z3="8.43052"
                           zFract="0.38340151"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07226"
                           xFract="0.13763302"
                           y3="0.62727"
                           yFract="0.13985579"
                           z3="5.34309"
                           zFract="0.24778288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36282"
                           xFract="0.13966248"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.48476"
                           zFract="0.24701723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64793"
                           xFract="0.63501514"
                           y3="0.6324"
                           yFract="0.14099957"
                           z3="5.49522"
                           zFract="0.24751505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93927"
                           xFract="0.63721206"
                           y3="2.86049"
                           yFract="0.63777335"
                           z3="5.68439"
                           zFract="0.248987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22223"
                           xFract="0.2827052"
                           y3="1.32283"
                           yFract="0.29493748"
                           z3="7.50975"
                           zFract="0.34546009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55705"
                           xFract="0.28928206"
                           y3="3.58717"
                           yFract="0.79979354"
                           z3="7.65556"
                           zFract="0.34470164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82163"
                           xFract="0.78891205"
                           y3="1.28981"
                           yFract="0.28757536"
                           z3="7.70922"
                           zFract="0.34741957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11184"
                           xFract="0.78439003"
                           y3="3.57643"
                           yFract="0.79739895"
                           z3="7.8197"
                           zFract="0.34508683"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50226"
                           xFract="0.56609944"
                           y3="2.74007"
                           yFract="0.61092457"
                           z3="9.77613"
                           zFract="0.44337298"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.89013"
                           xFract="0.09617668"
                           y3="2.42423"
                           yFract="0.54050505"
                           z3="9.88474"
                           zFract="0.45655872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86366"
                           xFract="0.94255584"
                           y3="-0.02043"
                           yFract="-0.00455506"
                           z3="8.48308"
                           zFract="0.38597372"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07378"
                           xFract="0.13761813"
                           y3="0.63005"
                           yFract="0.14047562"
                           z3="5.3390"
                           zFract="0.24758101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36202"
                           xFract="0.13962554"
                           y3="2.85445"
                           yFract="0.63642667"
                           z3="5.48332"
                           zFract="0.24695341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64547"
                           xFract="0.63448735"
                           y3="0.63287"
                           yFract="0.14110436"
                           z3="5.49439"
                           zFract="0.24748223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94147"
                           xFract="0.63769625"
                           y3="2.85996"
                           yFract="0.63765518"
                           z3="5.6829"
                           zFract="0.24891129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22173"
                           xFract="0.28127468"
                           y3="1.33484"
                           yFract="0.29761523"
                           z3="7.52505"
                           zFract="0.34616287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5587"
                           xFract="0.28957551"
                           y3="3.5874"
                           yFract="0.79984482"
                           z3="7.66059"
                           zFract="0.34493366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81789"
                           xFract="0.78330892"
                           y3="1.33375"
                           yFract="0.2973722"
                           z3="7.69106"
                           zFract="0.34650074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11704"
                           xFract="0.78525985"
                           y3="3.57765"
                           yFract="0.79767097"
                           z3="7.83022"
                           zFract="0.3455658"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50418"
                           xFract="0.56672496"
                           y3="2.73778"
                           yFract="0.61041399"
                           z3="9.79014"
                           zFract="0.44403183"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88432"
                           xFract="0.10009567"
                           y3="2.37883"
                           yFract="0.53038269"
                           z3="9.89595"
                           zFract="0.45717985"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.86179"
                           xFract="0.94362591"
                           y3="-0.03332"
                           yFract="-0.00742901"
                           z3="8.47413"
                           zFract="0.38557865"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07606"
                           xFract="0.13759912"
                           y3="0.63419"
                           yFract="0.14139867"
                           z3="5.33291"
                           zFract="0.24728037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36083"
                           xFract="0.13957207"
                           y3="2.85286"
                           yFract="0.63607217"
                           z3="5.48116"
                           zFract="0.24685765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64181"
                           xFract="0.63370092"
                           y3="0.63358"
                           yFract="0.14126266"
                           z3="5.49315"
                           zFract="0.24743314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94475"
                           xFract="0.63841699"
                           y3="2.85918"
                           yFract="0.63748127"
                           z3="5.68068"
                           zFract="0.24879845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22099"
                           xFract="0.27914138"
                           y3="1.35276"
                           yFract="0.30161066"
                           z3="7.54788"
                           zFract="0.3472115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56115"
                           xFract="0.29001252"
                           y3="3.58773"
                           yFract="0.7999184"
                           z3="7.6681"
                           zFract="0.34528013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81231"
                           xFract="0.77494335"
                           y3="1.39936"
                           yFract="0.31200057"
                           z3="7.66394"
                           zFract="0.34512857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12482"
                           xFract="0.78656181"
                           y3="3.57947"
                           yFract="0.79807675"
                           z3="7.84592"
                           zFract="0.34628056"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50705"
                           xFract="0.56765743"
                           y3="2.73438"
                           yFract="0.60965593"
                           z3="9.81104"
                           zFract="0.44501465"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87565"
                           xFract="0.1059473"
                           y3="2.31105"
                           yFract="0.51527049"
                           z3="9.91267"
                           zFract="0.45810641"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.85901"
                           xFract="0.9452264"
                           y3="-0.05257"
                           yFract="-0.01172098"
                           z3="8.46076"
                           zFract="0.38498843"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07712"
                           xFract="0.13773297"
                           y3="0.63483"
                           yFract="0.14154136"
                           z3="5.33644"
                           zFract="0.24744268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35992"
                           xFract="0.13916069"
                           y3="2.85498"
                           yFract="0.63654484"
                           z3="5.48793"
                           zFract="0.24717594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63845"
                           xFract="0.63330899"
                           y3="0.63126"
                           yFract="0.1407454"
                           z3="5.50087"
                           zFract="0.2478107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94828"
                           xFract="0.63799771"
                           y3="2.8691"
                           yFract="0.63969303"
                           z3="5.67063"
                           zFract="0.24829785"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22116"
                           xFract="0.27811693"
                           y3="1.36228"
                           yFract="0.30373323"
                           z3="7.56791"
                           zFract="0.34813951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5546"
                           xFract="0.28728574"
                           y3="3.60088"
                           yFract="0.80285031"
                           z3="7.68367"
                           zFract="0.34601119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80945"
                           xFract="0.77363854"
                           y3="1.40613"
                           yFract="0.31351001"
                           z3="7.66407"
                           zFract="0.34513164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13702"
                           xFract="0.78699794"
                           y3="3.59678"
                           yFract="0.80193618"
                           z3="7.86242"
                           zFract="0.34699442"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.49797"
                           xFract="0.56634181"
                           y3="2.73042"
                           yFract="0.60877301"
                           z3="9.81779"
                           zFract="0.44536573"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88338"
                           xFract="0.11295597"
                           y3="2.2614"
                           yFract="0.50420056"
                           z3="9.90539"
                           zFract="0.45782378"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.85298"
                           xFract="0.94477809"
                           y3="-0.05903"
                           yFract="-0.0131613"
                           z3="8.44059"
                           zFract="0.38406562"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07967"
                           xFract="0.13805492"
                           y3="0.63637"
                           yFract="0.14188472"
                           z3="5.3449"
                           zFract="0.24783164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35775"
                           xFract="0.13817808"
                           y3="2.86005"
                           yFract="0.63767525"
                           z3="5.50414"
                           zFract="0.24793803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6304"
                           xFract="0.6323702"
                           y3="0.6257"
                           yFract="0.13950574"
                           z3="5.51935"
                           zFract="0.24871454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95672"
                           xFract="0.63699057"
                           y3="2.89286"
                           yFract="0.64499055"
                           z3="5.64655"
                           zFract="0.24709845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22158"
                           xFract="0.27566258"
                           y3="1.38511"
                           yFract="0.3088234"
                           z3="7.61591"
                           zFract="0.35036335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53888"
                           xFract="0.28074593"
                           y3="3.6324"
                           yFract="0.809878"
                           z3="7.72096"
                           zFract="0.34776211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8026"
                           xFract="0.77051059"
                           y3="1.42237"
                           yFract="0.31713087"
                           z3="7.66437"
                           zFract="0.34513843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16625"
                           xFract="0.78804431"
                           y3="3.63824"
                           yFract="0.81118008"
                           z3="7.90195"
                           zFract="0.34870466"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47622"
                           xFract="0.56318866"
                           y3="2.72095"
                           yFract="0.60666158"
                           z3="9.83396"
                           zFract="0.44620671"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.9019"
                           xFract="0.12974728"
                           y3="2.14245"
                           yFract="0.47767953"
                           z3="9.88793"
                           zFract="0.45714577"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.83855"
                           xFract="0.94370759"
                           y3="-0.07451"
                           yFract="-0.01661271"
                           z3="8.39226"
                           zFract="0.38185437"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07948"
                           xFract="0.13774831"
                           y3="0.6388"
                           yFract="0.14242651"
                           z3="5.35212"
                           zFract="0.24816855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35861"
                           xFract="0.13821107"
                           y3="2.86125"
                           yFract="0.6379428"
                           z3="5.51313"
                           zFract="0.24835742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62839"
                           xFract="0.63170618"
                           y3="0.62818"
                           yFract="0.14005868"
                           z3="5.52742"
                           zFract="0.2490967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95729"
                           xFract="0.63624892"
                           y3="2.90053"
                           yFract="0.64670065"
                           z3="5.64627"
                           zFract="0.24707079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22021"
                           xFract="0.2746114"
                           y3="1.39219"
                           yFract="0.31040195"
                           z3="7.63452"
                           zFract="0.35123294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54866"
                           xFract="0.28187702"
                           y3="3.63924"
                           yFract="0.81140304"
                           z3="7.73205"
                           zFract="0.34824536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80299"
                           xFract="0.76971304"
                           y3="1.43023"
                           yFract="0.31888333"
                           z3="7.66813"
                           zFract="0.34530146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16073"
                           xFract="0.78599978"
                           y3="3.64704"
                           yFract="0.81314212"
                           z3="7.9117"
                           zFract="0.3491656"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47535"
                           xFract="0.5630349"
                           y3="2.72082"
                           yFract="0.6066326"
                           z3="9.83153"
                           zFract="0.44609487"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.90329"
                           xFract="0.13570684"
                           y3="2.09121"
                           yFract="0.46625508"
                           z3="9.87346"
                           zFract="0.45654508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.83097"
                           xFract="0.94194007"
                           y3="-0.07179"
                           yFract="-0.01600626"
                           z3="8.38425"
                           zFract="0.38149403"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07888"
                           xFract="0.13682156"
                           y3="0.6461"
                           yFract="0.14405412"
                           z3="5.37381"
                           zFract="0.24918076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36117"
                           xFract="0.13830728"
                           y3="2.86484"
                           yFract="0.63874322"
                           z3="5.54012"
                           zFract="0.24961661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62234"
                           xFract="0.62970912"
                           y3="0.63563"
                           yFract="0.14171973"
                           z3="5.55161"
                           zFract="0.25024226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95898"
                           xFract="0.63402232"
                           y3="2.92352"
                           yFract="0.65182648"
                           z3="5.64543"
                           zFract="0.24698792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21609"
                           xFract="0.27145592"
                           y3="1.41343"
                           yFract="0.31513761"
                           z3="7.69035"
                           zFract="0.35384171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57797"
                           xFract="0.28526561"
                           y3="3.65975"
                           yFract="0.81597594"
                           z3="7.76532"
                           zFract="0.3496952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80416"
                           xFract="0.76731816"
                           y3="1.45383"
                           yFract="0.32414517"
                           z3="7.67942"
                           zFract="0.34579099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14416"
                           xFract="0.77986317"
                           y3="3.67345"
                           yFract="0.81903048"
                           z3="7.94094"
                           zFract="0.35054795"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47274"
                           xFract="0.56257141"
                           y3="2.72045"
                           yFract="0.6065501"
                           z3="9.82423"
                           zFract="0.44575882"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.90746"
                           xFract="0.15358661"
                           y3="1.93748"
                           yFract="0.43197952"
                           z3="9.83004"
                           zFract="0.45474256"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80824"
                           xFract="0.93663721"
                           y3="-0.06361"
                           yFract="-0.01418245"
                           z3="8.36023"
                           zFract="0.38041342"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0777"
                           xFract="0.13497081"
                           y3="0.66071"
                           yFract="0.14731155"
                           z3="5.41717"
                           zFract="0.25120417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36631"
                           xFract="0.13850245"
                           y3="2.87203"
                           yFract="0.6403463"
                           z3="5.5941"
                           zFract="0.2521349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61026"
                           xFract="0.62571777"
                           y3="0.65054"
                           yFract="0.14504406"
                           z3="5.59998"
                           zFract="0.25253284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96237"
                           xFract="0.62956885"
                           y3="2.96952"
                           yFract="0.66208262"
                           z3="5.64376"
                           zFract="0.24682257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20784"
                           xFract="0.26514192"
                           y3="1.45592"
                           yFract="0.32461116"
                           z3="7.80201"
                           zFract="0.35905928"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63659"
                           xFract="0.2920439"
                           y3="3.70076"
                           yFract="0.82511951"
                           z3="7.83186"
                           zFract="0.35259489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80651"
                           xFract="0.76253257"
                           y3="1.50101"
                           yFract="0.3346644"
                           z3="7.7020"
                           zFract="0.34677005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11103"
                           xFract="0.76759298"
                           y3="3.72626"
                           yFract="0.83080497"
                           z3="7.99944"
                           zFract="0.3533136"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.46752"
                           xFract="0.56164552"
                           y3="2.7197"
                           yFract="0.60638288"
                           z3="9.80964"
                           zFract="0.44508723"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.9158"
                           xFract="0.18934617"
                           y3="1.63002"
                           yFract="0.3634284"
                           z3="9.74319"
                           zFract="0.45113704"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76278"
                           xFract="0.9260326"
                           y3="-0.04726"
                           yFract="-0.01053706"
                           z3="8.31218"
                           zFract="0.37825175"/>
                  </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 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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07874"
                           xFract="0.13658903"
                           y3="0.64795"
                           yFract="0.14446659"
                           z3="5.37929"
                           zFract="0.24943645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36182"
                           xFract="0.13833187"
                           y3="2.86575"
                           yFract="0.63894612"
                           z3="5.54695"
                           zFract="0.24993524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62082"
                           xFract="0.62920535"
                           y3="0.63752"
                           yFract="0.14214112"
                           z3="5.55772"
                           zFract="0.25053157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95941"
                           xFract="0.63345907"
                           y3="2.92934"
                           yFract="0.65312411"
                           z3="5.64522"
                           zFract="0.24696705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21504"
                           xFract="0.27065541"
                           y3="1.41881"
                           yFract="0.31633713"
                           z3="7.70447"
                           zFract="0.35450151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58538"
                           xFract="0.28612287"
                           y3="3.66493"
                           yFract="0.81713087"
                           z3="7.77373"
                           zFract="0.35006169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80446"
                           xFract="0.76671423"
                           y3="1.45979"
                           yFract="0.32547401"
                           z3="7.68227"
                           zFract="0.34591455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13997"
                           xFract="0.77831122"
                           y3="3.68013"
                           yFract="0.82051985"
                           z3="7.94834"
                           zFract="0.3508978"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.47208"
                           xFract="0.5624538"
                           y3="2.72036"
                           yFract="0.60653004"
                           z3="9.82239"
                           zFract="0.44567412"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.90851"
                           xFract="0.15810771"
                           y3="1.8986"
                           yFract="0.42331086"
                           z3="9.81905"
                           zFract="0.45428629"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.80249"
                           xFract="0.93529567"
                           y3="-0.06154"
                           yFract="-0.01372093"
                           z3="8.35415"
                           zFract="0.38013989"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07669"
                           xFract="0.13546746"
                           y3="0.65448"
                           yFract="0.14592252"
                           z3="5.38957"
                           zFract="0.24991616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36385"
                           xFract="0.13857218"
                           y3="2.86712"
                           yFract="0.63925157"
                           z3="5.55895"
                           zFract="0.25049289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62137"
                           xFract="0.62824549"
                           y3="0.64712"
                           yFract="0.14428154"
                           z3="5.56519"
                           zFract="0.25086616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95738"
                           xFract="0.63275675"
                           y3="2.93213"
                           yFract="0.65374617"
                           z3="5.65471"
                           zFract="0.2474157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21506"
                           xFract="0.27020504"
                           y3="1.4229"
                           yFract="0.31724904"
                           z3="7.70704"
                           zFract="0.3546158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59989"
                           xFract="0.28854047"
                           y3="3.66842"
                           yFract="0.817909"
                           z3="7.78552"
                           zFract="0.35056989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80845"
                           xFract="0.76633501"
                           y3="1.47015"
                           yFract="0.32778387"
                           z3="7.69116"
                           zFract="0.34630489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11765"
                           xFract="0.77434374"
                           y3="3.6770"
                           yFract="0.81982199"
                           z3="7.9534"
                           zFract="0.351206"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.4826"
                           xFract="0.5623097"
                           y3="2.73997"
                           yFract="0.61090227"
                           z3="9.80301"
                           zFract="0.44469726"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.9008"
                           xFract="0.16472357"
                           y3="1.82561"
                           yFract="0.40703705"
                           z3="9.81232"
                           zFract="0.45411312"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.79929"
                           xFract="0.93354529"
                           y3="-0.05135"
                           yFract="-0.01144897"
                           z3="8.35962"
                           zFract="0.38039001"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07054"
                           xFract="0.13210056"
                           y3="0.67409"
                           yFract="0.15029475"
                           z3="5.42042"
                           zFract="0.25135572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36991"
                           xFract="0.13928951"
                           y3="2.87121"
                           yFract="0.64016347"
                           z3="5.59495"
                           zFract="0.25216596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62303"
                           xFract="0.62536671"
                           y3="0.67593"
                           yFract="0.150705"
                           z3="5.58761"
                           zFract="0.25187035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9513"
                           xFract="0.6306495"
                           y3="2.94052"
                           yFract="0.6556168"
                           z3="5.68318"
                           zFract="0.24876158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21513"
                           xFract="0.26885583"
                           y3="1.43517"
                           yFract="0.31998475"
                           z3="7.71475"
                           zFract="0.35495863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64342"
                           xFract="0.29579549"
                           y3="3.67887"
                           yFract="0.82023892"
                           z3="7.82088"
                           zFract="0.35209404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82042"
                           xFract="0.76520067"
                           y3="1.5012"
                           yFract="0.33470676"
                           z3="7.71782"
                           zFract="0.3474755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05067"
                           xFract="0.76243855"
                           y3="3.6676"
                           yFract="0.81772617"
                           z3="7.96857"
                           zFract="0.35213023"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.51418"
                           xFract="0.5618779"
                           y3="2.79883"
                           yFract="0.62402567"
                           z3="9.74487"
                           zFract="0.44176655"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87767"
                           xFract="0.18457006"
                           y3="1.60665"
                           yFract="0.35821784"
                           z3="9.79213"
                           zFract="0.4535936"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78969"
                           xFract="0.92829416"
                           y3="-0.02078"
                           yFract="-0.0046331"
                           z3="8.37604"
                           zFract="0.38114085"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06848"
                           xFract="0.13106814"
                           y3="0.6798"
                           yFract="0.15156785"
                           z3="5.42731"
                           zFract="0.25167699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37022"
                           xFract="0.13884633"
                           y3="2.87574"
                           yFract="0.64117348"
                           z3="5.60402"
                           zFract="0.25258515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62553"
                           xFract="0.62498486"
                           y3="0.68372"
                           yFract="0.15244185"
                           z3="5.59172"
                           zFract="0.25204391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94967"
                           xFract="0.63017111"
                           y3="2.94199"
                           yFract="0.65594455"
                           z3="5.69067"
                           zFract="0.24911698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21925"
                           xFract="0.26918811"
                           y3="1.43935"
                           yFract="0.32091672"
                           z3="7.69875"
                           zFract="0.35418536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63444"
                           xFract="0.29325308"
                           y3="3.68613"
                           yFract="0.82185761"
                           z3="7.82819"
                           zFract="0.35245249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82347"
                           xFract="0.76596359"
                           y3="1.49964"
                           yFract="0.33435895"
                           z3="7.72971"
                           zFract="0.34802992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04553"
                           xFract="0.76158033"
                           y3="3.66638"
                           yFract="0.81745416"
                           z3="7.9762"
                           zFract="0.35250685"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.52531"
                           xFract="0.56068779"
                           y3="2.82892"
                           yFract="0.63073452"
                           z3="9.72046"
                           zFract="0.44053326"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87268"
                           xFract="0.19163848"
                           y3="1.53432"
                           yFract="0.34209118"
                           z3="9.80202"
                           zFract="0.4541951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78715"
                           xFract="0.92728444"
                           y3="-0.01611"
                           yFract="-0.00359188"
                           z3="8.38263"
                           zFract="0.3814511"/>
                  </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 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 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06512"
                           xFract="0.12938456"
                           y3="0.68911"
                           yFract="0.1536436"
                           z3="5.43854"
                           zFract="0.25220063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37071"
                           xFract="0.13812253"
                           y3="2.88311"
                           yFract="0.64281669"
                           z3="5.61878"
                           zFract="0.25326735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62961"
                           xFract="0.62436648"
                           y3="0.69639"
                           yFract="0.15526675"
                           z3="5.59841"
                           zFract="0.25232641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94701"
                           xFract="0.62939031"
                           y3="2.94439"
                           yFract="0.65647965"
                           z3="5.70287"
                           zFract="0.24969587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22597"
                           xFract="0.26972984"
                           y3="1.44617"
                           yFract="0.3224373"
                           z3="7.6727"
                           zFract="0.35292634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61982"
                           xFract="0.28911274"
                           y3="3.69796"
                           yFract="0.82449522"
                           z3="7.84011"
                           zFract="0.35303694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82844"
                           xFract="0.76720653"
                           y3="1.4971"
                           yFract="0.33379263"
                           z3="7.74908"
                           zFract="0.3489331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03718"
                           xFract="0.76018816"
                           y3="3.66438"
                           yFract="0.81700824"
                           z3="7.98861"
                           zFract="0.35311942"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54345"
                           xFract="0.55875162"
                           y3="2.87793"
                           yFract="0.64166176"
                           z3="9.68071"
                           zFract="0.43852487"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86456"
                           xFract="0.20315066"
                           y3="1.41653"
                           yFract="0.31582878"
                           z3="9.81813"
                           zFract="0.45517484"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78302"
                           xFract="0.92564303"
                           y3="-0.00852"
                           yFract="-0.00189961"
                           z3="8.39336"
                           zFract="0.38195625"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06451"
                           xFract="0.12907672"
                           y3="0.69082"
                           yFract="0.15402486"
                           z3="5.44061"
                           zFract="0.25229713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3708"
                           xFract="0.13798889"
                           y3="2.88447"
                           yFract="0.64311992"
                           z3="5.6215"
                           zFract="0.25339307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63036"
                           xFract="0.62425159"
                           y3="0.69873"
                           yFract="0.15578847"
                           z3="5.59964"
                           zFract="0.25237833"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94652"
                           xFract="0.62924671"
                           y3="2.94483"
                           yFract="0.65657775"
                           z3="5.70511"
                           zFract="0.24980217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22721"
                           xFract="0.26983074"
                           y3="1.44742"
                           yFract="0.322716"
                           z3="7.6679"
                           zFract="0.35269435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61713"
                           xFract="0.28835057"
                           y3="3.70014"
                           yFract="0.82498127"
                           z3="7.84231"
                           zFract="0.35314479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82936"
                           xFract="0.76743659"
                           y3="1.49663"
                           yFract="0.33368784"
                           z3="7.75265"
                           zFract="0.34909956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03564"
                           xFract="0.75993153"
                           y3="3.66401"
                           yFract="0.81692575"
                           z3="7.9909"
                           zFract="0.35323245"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.54679"
                           xFract="0.55839556"
                           y3="2.88695"
                           yFract="0.64367286"
                           z3="9.67339"
                           zFract="0.43815503"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86307"
                           xFract="0.20527043"
                           y3="1.39485"
                           yFract="0.31099502"
                           z3="9.8211"
                           zFract="0.45535538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78226"
                           xFract="0.92534062"
                           y3="-0.00712"
                           yFract="-0.00158747"
                           z3="8.39533"
                           zFract="0.38204899"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0645"
                           xFract="0.12902258"
                           y3="0.69129"
                           yFract="0.15412966"
                           z3="5.43661"
                           zFract="0.25210778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36813"
                           xFract="0.13656976"
                           y3="2.8926"
                           yFract="0.64493258"
                           z3="5.61785"
                           zFract="0.2532151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63326"
                           xFract="0.62501882"
                           y3="0.69687"
                           yFract="0.15537377"
                           z3="5.59629"
                           zFract="0.25221512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9471"
                           xFract="0.62924222"
                           y3="2.94588"
                           yFract="0.65681186"
                           z3="5.70448"
                           zFract="0.24976903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23088"
                           xFract="0.27010933"
                           y3="1.4513"
                           yFract="0.32358109"
                           z3="7.66263"
                           zFract="0.3524288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58378"
                           xFract="0.28087683"
                           y3="3.70938"
                           yFract="0.82704142"
                           z3="7.82935"
                           zFract="0.35261453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82783"
                           xFract="0.76827919"
                           y3="1.48638"
                           yFract="0.3314025"
                           z3="7.7580"
                           zFract="0.34937334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05757"
                           xFract="0.76348709"
                           y3="3.67017"
                           yFract="0.81829918"
                           z3="7.9937"
                           zFract="0.3532909"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.55292"
                           xFract="0.5594163"
                           y3="2.88843"
                           yFract="0.64400284"
                           z3="9.6720"
                           zFract="0.43806934"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.86835"
                           xFract="0.20815372"
                           y3="1.37808"
                           yFract="0.30725599"
                           z3="9.82724"
                           zFract="0.45565765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77882"
                           xFract="0.92555851"
                           y3="-0.01507"
                           yFract="-0.00336"
                           z3="8.40115"
                           zFract="0.38234661"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06449"
                           xFract="0.12893735"
                           y3="0.69204"
                           yFract="0.15429688"
                           z3="5.43017"
                           zFract="0.25180291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36383"
                           xFract="0.13428242"
                           y3="2.90571"
                           yFract="0.64785558"
                           z3="5.61196"
                           zFract="0.2529279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63793"
                           xFract="0.62625486"
                           y3="0.69387"
                           yFract="0.15470489"
                           z3="5.59089"
                           zFract="0.25195204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94803"
                           xFract="0.6292321"
                           y3="2.94759"
                           yFract="0.65719312"
                           z3="5.70345"
                           zFract="0.24971493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23679"
                           xFract="0.27055777"
                           y3="1.45755"
                           yFract="0.32497458"
                           z3="7.65413"
                           zFract="0.35200054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53003"
                           xFract="0.26883168"
                           y3="3.72427"
                           yFract="0.83036128"
                           z3="7.80848"
                           zFract="0.35176075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82537"
                           xFract="0.76963834"
                           y3="1.46986"
                           yFract="0.32771921"
                           z3="7.76663"
                           zFract="0.34981493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09292"
                           xFract="0.76921842"
                           y3="3.6801"
                           yFract="0.82051316"
                           z3="7.99821"
                           zFract="0.35338496"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5628"
                           xFract="0.56106095"
                           y3="2.89082"
                           yFract="0.64453571"
                           z3="9.66976"
                           zFract="0.43793122"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.87686"
                           xFract="0.21279875"
                           y3="1.35107"
                           yFract="0.30123386"
                           z3="9.83714"
                           zFract="0.45614498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77327"
                           xFract="0.92591046"
                           y3="-0.0279"
                           yFract="-0.00622057"
                           z3="8.41052"
                           zFract="0.38282584"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06646"
                           xFract="0.12905277"
                           y3="0.69443"
                           yFract="0.15482975"
                           z3="5.42107"
                           zFract="0.25136417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36073"
                           xFract="0.13295231"
                           y3="2.91229"
                           yFract="0.64932265"
                           z3="5.6015"
                           zFract="0.25243267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63987"
                           xFract="0.62680539"
                           y3="0.69229"
                           yFract="0.15435261"
                           z3="5.5849"
                           zFract="0.25166666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94807"
                           xFract="0.62924317"
                           y3="2.94756"
                           yFract="0.65718643"
                           z3="5.70498"
                           zFract="0.249787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23812"
                           xFract="0.27088265"
                           y3="1.45694"
                           yFract="0.32483858"
                           z3="7.65732"
                           zFract="0.35214813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51925"
                           xFract="0.26721072"
                           y3="3.7201"
                           yFract="0.82943154"
                           z3="7.79791"
                           zFract="0.35130045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8222"
                           xFract="0.76842909"
                           y3="1.47523"
                           yFract="0.32891651"
                           z3="7.77119"
                           zFract="0.35003011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09541"
                           xFract="0.76986196"
                           y3="3.67864"
                           yFract="0.82018764"
                           z3="7.99684"
                           zFract="0.35331562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.56667"
                           xFract="0.5624122"
                           y3="2.88539"
                           yFract="0.64332504"
                           z3="9.65427"
                           zFract="0.43719878"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.88791"
                           xFract="0.21520158"
                           y3="1.34867"
                           yFract="0.30069875"
                           z3="9.83647"
                           zFract="0.45608552"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76779"
                           xFract="0.92569176"
                           y3="-0.03547"
                           yFract="-0.00790837"
                           z3="8.42994"
                           zFract="0.38376994"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07235"
                           xFract="0.12939516"
                           y3="0.7016"
                           yFract="0.15642837"
                           z3="5.39378"
                           zFract="0.25004849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35143"
                           xFract="0.12896531"
                           y3="2.9320"
                           yFract="0.65371718"
                           z3="5.57015"
                           zFract="0.25094845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6457"
                           xFract="0.62845783"
                           y3="0.68756"
                           yFract="0.15329802"
                           z3="5.56693"
                           zFract="0.25081046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94818"
                           xFract="0.6292711"
                           y3="2.9475"
                           yFract="0.65717305"
                           z3="5.70957"
                           zFract="0.2500032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2421"
                           xFract="0.27185423"
                           y3="1.45512"
                           yFract="0.32443279"
                           z3="7.66688"
                           zFract="0.35259043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4869"
                           xFract="0.26234591"
                           y3="3.70759"
                           yFract="0.82664232"
                           z3="7.76621"
                           zFract="0.34992004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81267"
                           xFract="0.76479745"
                           y3="1.49134"
                           yFract="0.33250838"
                           z3="7.78488"
                           zFract="0.35067618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10287"
                           xFract="0.77179176"
                           y3="3.67425"
                           yFract="0.81920885"
                           z3="7.99272"
                           zFract="0.35310717"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.57828"
                           xFract="0.56646484"
                           y3="2.86911"
                           yFract="0.63969526"
                           z3="9.60781"
                           zFract="0.43500189"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.92104"
                           xFract="0.22240511"
                           y3="1.34148"
                           yFract="0.29909568"
                           z3="9.83445"
                           zFract="0.45590669"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75135"
                           xFract="0.92503787"
                           y3="-0.0582"
                           yFract="-0.01297624"
                           z3="8.4882"
                           zFract="0.38660228"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07577"
                           xFract="0.12943218"
                           y3="0.70722"
                           yFract="0.1576814"
                           z3="5.38961"
                           zFract="0.24983262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34981"
                           xFract="0.12883426"
                           y3="2.93036"
                           yFract="0.65335153"
                           z3="5.5600"
                           zFract="0.25047729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64496"
                           xFract="0.62776612"
                           y3="0.6925"
                           yFract="0.15439944"
                           z3="5.56525"
                           zFract="0.25072513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94457"
                           xFract="0.62868535"
                           y3="2.94649"
                           yFract="0.65694786"
                           z3="5.71096"
                           zFract="0.25008085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2378"
                           xFract="0.27198138"
                           y3="1.44649"
                           yFract="0.32250865"
                           z3="7.65754"
                           zFract="0.35217688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48504"
                           xFract="0.2620152"
                           y3="3.70733"
                           yFract="0.82658435"
                           z3="7.75296"
                           zFract="0.34930111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8122"
                           xFract="0.76682232"
                           y3="1.47229"
                           yFract="0.32826101"
                           z3="7.78078"
                           zFract="0.35051604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09549"
                           xFract="0.77012843"
                           y3="3.67638"
                           yFract="0.81968375"
                           z3="7.98328"
                           zFract="0.35267981"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5828"
                           xFract="0.56757525"
                           y3="2.86698"
                           yFract="0.63922036"
                           z3="9.59248"
                           zFract="0.43426961"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.93746"
                           xFract="0.22552404"
                           y3="1.34198"
                           yFract="0.29920716"
                           z3="9.83997"
                           zFract="0.45611874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74681"
                           xFract="0.92416349"
                           y3="-0.05823"
                           yFract="-0.01298293"
                           z3="8.51337"
                           zFract="0.38780218"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08111"
                           xFract="0.12948943"
                           y3="0.7160"
                           yFract="0.15963898"
                           z3="5.38311"
                           zFract="0.24949608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34727"
                           xFract="0.12862864"
                           y3="2.92779"
                           yFract="0.65277852"
                           z3="5.54413"
                           zFract="0.24974065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64381"
                           xFract="0.62668639"
                           y3="0.70022"
                           yFract="0.15612068"
                           z3="5.56263"
                           zFract="0.25059202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93893"
                           xFract="0.62777045"
                           y3="2.94491"
                           yFract="0.65659559"
                           z3="5.71312"
                           zFract="0.2502016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23108"
                           xFract="0.27217822"
                           y3="1.43302"
                           yFract="0.31950539"
                           z3="7.64294"
                           zFract="0.35153038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48214"
                           xFract="0.26150119"
                           y3="3.70691"
                           yFract="0.82649071"
                           z3="7.73228"
                           zFract="0.34833513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81147"
                           xFract="0.76998751"
                           y3="1.44252"
                           yFract="0.3216235"
                           z3="7.77439"
                           zFract="0.35026658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08397"
                           xFract="0.76753033"
                           y3="3.67972"
                           yFract="0.82042844"
                           z3="7.96852"
                           zFract="0.35201155"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58987"
                           xFract="0.56930971"
                           y3="2.86367"
                           yFract="0.63848236"
                           z3="9.56855"
                           zFract="0.43312644"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.9631"
                           xFract="0.23039326"
                           y3="1.34277"
                           yFract="0.29938329"
                           z3="9.84859"
                           zFract="0.45644986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73972"
                           xFract="0.92279834"
                           y3="-0.05828"
                           yFract="-0.01299408"
                           z3="8.55269"
                           zFract="0.38967665"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07924"
                           xFract="0.12928895"
                           y3="0.71455"
                           yFract="0.15931569"
                           z3="5.3841"
                           zFract="0.24955057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3471"
                           xFract="0.12879679"
                           y3="2.92598"
                           yFract="0.65237496"
                           z3="5.54562"
                           zFract="0.24981442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64358"
                           xFract="0.62651198"
                           y3="0.70139"
                           yFract="0.15638155"
                           z3="5.56275"
                           zFract="0.25059639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93638"
                           xFract="0.6272075"
                           y3="2.94554"
                           yFract="0.65673605"
                           z3="5.71091"
                           zFract="0.25010371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22252"
                           xFract="0.27065771"
                           y3="1.43181"
                           yFract="0.31923561"
                           z3="7.64439"
                           zFract="0.35162547"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47523"
                           xFract="0.26046404"
                           y3="3.70422"
                           yFract="0.82589095"
                           z3="7.73359"
                           zFract="0.34842133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80978"
                           xFract="0.77182761"
                           y3="1.42301"
                           yFract="0.31727356"
                           z3="7.76846"
                           zFract="0.35002445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08948"
                           xFract="0.76845897"
                           y3="3.68095"
                           yFract="0.82070268"
                           z3="7.96397"
                           zFract="0.35177906"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59678"
                           xFract="0.57043903"
                           y3="2.86553"
                           yFract="0.63889706"
                           z3="9.56055"
                           zFract="0.4327262"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.97299"
                           xFract="0.23202652"
                           y3="1.34528"
                           yFract="0.29994292"
                           z3="9.84293"
                           zFract="0.45615027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73857"
                           xFract="0.92326682"
                           y3="-0.0645"
                           yFract="-0.01438089"
                           z3="8.55251"
                           zFract="0.38968186"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07827"
                           xFract="0.12918471"
                           y3="0.7138"
                           yFract="0.15914847"
                           z3="5.3846"
                           zFract="0.2495782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34701"
                           xFract="0.12888268"
                           y3="2.92505"
                           yFract="0.65216761"
                           z3="5.54639"
                           zFract="0.24985254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64346"
                           xFract="0.62642103"
                           y3="0.7020"
                           yFract="0.15651755"
                           z3="5.56281"
                           zFract="0.25059855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93506"
                           xFract="0.62691676"
                           y3="2.94586"
                           yFract="0.6568074"
                           z3="5.70976"
                           zFract="0.25005276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21808"
                           xFract="0.26986929"
                           y3="1.43118"
                           yFract="0.31909514"
                           z3="7.64515"
                           zFract="0.35167517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47165"
                           xFract="0.2599263"
                           y3="3.70283"
                           yFract="0.82558103"
                           z3="7.73427"
                           zFract="0.34846604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8089"
                           xFract="0.77278032"
                           y3="1.4129"
                           yFract="0.31501944"
                           z3="7.76539"
                           zFract="0.34989912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09234"
                           xFract="0.76894192"
                           y3="3.68158"
                           yFract="0.82084314"
                           z3="7.96162"
                           zFract="0.35165896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60036"
                           xFract="0.57102453"
                           y3="2.86649"
                           yFract="0.63911111"
                           z3="9.55641"
                           zFract="0.43251907"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.97811"
                           xFract="0.23287087"
                           y3="1.34659"
                           yFract="0.300235"
                           z3="9.84001"
                           zFract="0.45599563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73798"
                           xFract="0.92351038"
                           y3="-0.06772"
                           yFract="-0.01509882"
                           z3="8.55241"
                           zFract="0.38968423"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07532"
                           xFract="0.12905531"
                           y3="0.70983"
                           yFract="0.15826332"
                           z3="5.38551"
                           zFract="0.24963625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34583"
                           xFract="0.12891333"
                           y3="2.92272"
                           yFract="0.65164812"
                           z3="5.55017"
                           zFract="0.25003806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64129"
                           xFract="0.62612479"
                           y3="0.70089"
                           yFract="0.15627007"
                           z3="5.56098"
                           zFract="0.25052038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93343"
                           xFract="0.6265872"
                           y3="2.94599"
                           yFract="0.65683638"
                           z3="5.70862"
                           zFract="0.2500035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21038"
                           xFract="0.26848617"
                           y3="1.43023"
                           yFract="0.31888333"
                           z3="7.6429"
                           zFract="0.35159288"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4718"
                           xFract="0.26130026"
                           y3="3.69072"
                           yFract="0.82288099"
                           z3="7.73862"
                           zFract="0.34869093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80402"
                           xFract="0.77222226"
                           y3="1.40943"
                           yFract="0.31424577"
                           z3="7.75926"
                           zFract="0.34962997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09093"
                           xFract="0.76937346"
                           y3="3.67524"
                           yFract="0.81942958"
                           z3="7.95496"
                           zFract="0.3513596"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.61191"
                           xFract="0.57328192"
                           y3="2.86627"
                           yFract="0.63906205"
                           z3="9.54502"
                           zFract="0.43194907"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.98768"
                           xFract="0.23424124"
                           y3="1.35091"
                           yFract="0.30119818"
                           z3="9.83629"
                           zFract="0.4557854"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73763"
                           xFract="0.92476324"
                           y3="-0.07961"
                           yFract="-0.0177498"
                           z3="8.55049"
                           zFract="0.38961457"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.07192"
                           xFract="0.12890332"
                           y3="0.70528"
                           yFract="0.15724886"
                           z3="5.38655"
                           zFract="0.24970269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34448"
                           xFract="0.12895109"
                           y3="2.92003"
                           yFract="0.65104836"
                           z3="5.55451"
                           zFract="0.25025107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63881"
                           xFract="0.62578638"
                           y3="0.69962"
                           yFract="0.15598691"
                           z3="5.55887"
                           zFract="0.25043017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93155"
                           xFract="0.62620597"
                           y3="2.94615"
                           yFract="0.65687206"
                           z3="5.70732"
                           zFract="0.24994736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20154"
                           xFract="0.2668982"
                           y3="1.42914"
                           yFract="0.3186403"
                           z3="7.64032"
                           zFract="0.35149857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47198"
                           xFract="0.26287994"
                           y3="3.67681"
                           yFract="0.81977963"
                           z3="7.74361"
                           zFract="0.34894892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79841"
                           xFract="0.77158082"
                           y3="1.40544"
                           yFract="0.31335616"
                           z3="7.75222"
                           zFract="0.34932089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0893"
                           xFract="0.76986576"
                           y3="3.66797"
                           yFract="0.81780867"
                           z3="7.94731"
                           zFract="0.35101575"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62518"
                           xFract="0.57587516"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="9.53194"
                           zFract="0.43129448"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="1.99868"
                           xFract="0.23581699"
                           y3="1.35587"
                           yFract="0.30230406"
                           z3="9.83203"
                           zFract="0.45554452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73724"
                           xFract="0.92620495"
                           y3="-0.09327"
                           yFract="-0.02079543"
                           z3="8.54829"
                           zFract="0.38953478"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0690"
                           xFract="0.12876972"
                           y3="0.7014"
                           yFract="0.15638378"
                           z3="5.38716"
                           zFract="0.24974636"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34268"
                           xFract="0.12885632"
                           y3="2.91775"
                           yFract="0.65054001"
                           z3="5.55555"
                           zFract="0.25030911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63595"
                           xFract="0.6254467"
                           y3="0.6977"
                           yFract="0.15555883"
                           z3="5.55595"
                           zFract="0.25030395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9307"
                           xFract="0.62622267"
                           y3="2.94452"
                           yFract="0.65650863"
                           z3="5.70538"
                           zFract="0.24986106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19717"
                           xFract="0.2666542"
                           y3="1.42373"
                           yFract="0.31743409"
                           z3="7.63461"
                           zFract="0.35125099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46988"
                           xFract="0.26334134"
                           y3="3.6690"
                           yFract="0.81803831"
                           z3="7.74338"
                           zFract="0.34895718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79291"
                           xFract="0.7710917"
                           y3="1.40027"
                           yFract="0.31220346"
                           z3="7.74664"
                           zFract="0.3490823"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08928"
                           xFract="0.77021618"
                           y3="3.66478"
                           yFract="0.81709742"
                           z3="7.93747"
                           zFract="0.35055718"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63637"
                           xFract="0.57835948"
                           y3="2.86313"
                           yFract="0.63836196"
                           z3="9.53185"
                           zFract="0.43126278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.0076"
                           xFract="0.23721941"
                           y3="1.35877"
                           yFract="0.30295065"
                           z3="9.83299"
                           zFract="0.4555592"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73727"
                           xFract="0.92727473"
                           y3="-0.10285"
                           yFract="-0.02293138"
                           z3="8.54358"
                           zFract="0.38932862"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06482"
                           xFract="0.12858023"
                           y3="0.69583"
                           yFract="0.15514189"
                           z3="5.38805"
                           zFract="0.24980969"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34011"
                           xFract="0.12872375"
                           y3="2.91447"
                           yFract="0.6498087"
                           z3="5.55703"
                           zFract="0.25039179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63186"
                           xFract="0.6249614"
                           y3="0.69495"
                           yFract="0.15494569"
                           z3="5.55178"
                           zFract="0.25012373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92949"
                           xFract="0.62624752"
                           y3="2.94219"
                           yFract="0.65598914"
                           z3="5.70261"
                           zFract="0.24973784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19091"
                           xFract="0.26630469"
                           y3="1.41598"
                           yFract="0.31570616"
                           z3="7.62643"
                           zFract="0.35089631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46688"
                           xFract="0.26400303"
                           y3="3.65782"
                           yFract="0.81554563"
                           z3="7.74305"
                           zFract="0.34896895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78504"
                           xFract="0.77039317"
                           y3="1.39286"
                           yFract="0.31055133"
                           z3="7.73865"
                           zFract="0.34874066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08923"
                           xFract="0.77071296"
                           y3="3.66022"
                           yFract="0.81608073"
                           z3="7.92337"
                           zFract="0.34990013"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65241"
                           xFract="0.58192028"
                           y3="2.85899"
                           yFract="0.63743891"
                           z3="9.53172"
                           zFract="0.43121728"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.02038"
                           xFract="0.23922925"
                           y3="1.36292"
                           yFract="0.30387593"
                           z3="9.83437"
                           zFract="0.45558046"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73731"
                           xFract="0.92880735"
                           y3="-0.11658"
                           yFract="-0.02599262"
                           z3="8.53685"
                           zFract="0.38903412"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0634"
                           xFract="0.12848007"
                           y3="0.69426"
                           yFract="0.15479185"
                           z3="5.38604"
                           zFract="0.24972164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33912"
                           xFract="0.12873115"
                           y3="2.91268"
                           yFract="0.6494096"
                           z3="5.55083"
                           zFract="0.25010531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63003"
                           xFract="0.62474533"
                           y3="0.69371"
                           yFract="0.15466922"
                           z3="5.54725"
                           zFract="0.2499175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92857"
                           xFract="0.62654611"
                           y3="2.9379"
                           yFract="0.65503264"
                           z3="5.70005"
                           zFract="0.24962696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19093"
                           xFract="0.26730145"
                           y3="1.40704"
                           yFract="0.3137129"
                           z3="7.62834"
                           zFract="0.35100124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4672"
                           xFract="0.26423593"
                           y3="3.65628"
                           yFract="0.81520227"
                           z3="7.74229"
                           zFract="0.34893476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7824"
                           xFract="0.77033925"
                           y3="1.38875"
                           yFract="0.30963497"
                           z3="7.74107"
                           zFract="0.34886924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08726"
                           xFract="0.77043205"
                           y3="3.65932"
                           yFract="0.81588007"
                           z3="7.91725"
                           zFract="0.34961877"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65577"
                           xFract="0.58284419"
                           y3="2.85652"
                           yFract="0.6368882"
                           z3="9.53597"
                           zFract="0.4314121"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.02761"
                           xFract="0.24086247"
                           y3="1.3608"
                           yFract="0.30340325"
                           z3="9.83335"
                           zFract="0.45551505"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73726"
                           xFract="0.92887098"
                           y3="-0.11724"
                           yFract="-0.02613977"
                           z3="8.53134"
                           zFract="0.38877557"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06151"
                           xFract="0.12834679"
                           y3="0.69217"
                           yFract="0.15432586"
                           z3="5.38335"
                           zFract="0.24960375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33779"
                           xFract="0.12874058"
                           y3="2.91028"
                           yFract="0.6488745"
                           z3="5.54254"
                           zFract="0.24972228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62758"
                           xFract="0.62445492"
                           y3="0.69206"
                           yFract="0.15430133"
                           z3="5.54121"
                           zFract="0.24964254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92734"
                           xFract="0.6269447"
                           y3="2.93217"
                           yFract="0.65375508"
                           z3="5.69663"
                           zFract="0.24947883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19095"
                           xFract="0.26863251"
                           y3="1.39509"
                           yFract="0.31104853"
                           z3="7.63089"
                           zFract="0.35114137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46762"
                           xFract="0.26454481"
                           y3="3.65423"
                           yFract="0.8147452"
                           z3="7.74126"
                           zFract="0.34888841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77887"
                           xFract="0.77026653"
                           y3="1.38326"
                           yFract="0.30841092"
                           z3="7.74431"
                           zFract="0.34904136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08463"
                           xFract="0.77005798"
                           y3="3.65811"
                           yFract="0.81561028"
                           z3="7.90908"
                           zFract="0.34924316"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66026"
                           xFract="0.58407874"
                           y3="2.85322"
                           yFract="0.63615243"
                           z3="9.54166"
                           zFract="0.43167293"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.03727"
                           xFract="0.24304433"
                           y3="1.35797"
                           yFract="0.30277228"
                           z3="9.8320"
                           zFract="0.45542825"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73721"
                           xFract="0.92895905"
                           y3="-0.11812"
                           yFract="-0.02633597"
                           z3="8.52398"
                           zFract="0.38843016"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06063"
                           xFract="0.12841323"
                           y3="0.69004"
                           yFract="0.15385096"
                           z3="5.38261"
                           zFract="0.24957495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33717"
                           xFract="0.12897389"
                           y3="2.9071"
                           yFract="0.64816549"
                           z3="5.53925"
                           zFract="0.24957426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62589"
                           xFract="0.62434699"
                           y3="0.69009"
                           yFract="0.1538621"
                           z3="5.53864"
                           zFract="0.24952953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92522"
                           xFract="0.62705462"
                           y3="2.92749"
                           yFract="0.65271163"
                           z3="5.69564"
                           zFract="0.24944608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19132"
                           xFract="0.2691172"
                           y3="1.39137"
                           yFract="0.31021912"
                           z3="7.62993"
                           zFract="0.35110125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46989"
                           xFract="0.26563449"
                           y3="3.64837"
                           yFract="0.81343866"
                           z3="7.74074"
                           zFract="0.34886713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7788"
                           xFract="0.76997645"
                           y3="1.38575"
                           yFract="0.30896609"
                           z3="7.7483"
                           zFract="0.34922553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08218"
                           xFract="0.77038398"
                           y3="3.65091"
                           yFract="0.81400498"
                           z3="7.90563"
                           zFract="0.34909959"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66195"
                           xFract="0.58460871"
                           y3="2.85139"
                           yFract="0.63574442"
                           z3="9.53979"
                           zFract="0.43158294"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.04397"
                           xFract="0.24489162"
                           y3="1.3530"
                           yFract="0.30166417"
                           z3="9.83322"
                           zFract="0.45547474"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73615"
                           xFract="0.92883186"
                           y3="-0.11882"
                           yFract="-0.02649204"
                           z3="8.5197"
                           zFract="0.38823259"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05991"
                           xFract="0.12846395"
                           y3="0.68833"
                           yFract="0.1534697"
                           z3="5.38202"
                           zFract="0.24955207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33666"
                           xFract="0.12916183"
                           y3="2.90452"
                           yFract="0.64759025"
                           z3="5.5366"
                           zFract="0.24945509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62453"
                           xFract="0.62426065"
                           y3="0.6885"
                           yFract="0.1535076"
                           z3="5.53656"
                           zFract="0.24943804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9235"
                           xFract="0.6271408"
                           y3="2.92372"
                           yFract="0.65187108"
                           z3="5.69484"
                           zFract="0.24941962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19161"
                           xFract="0.26950645"
                           y3="1.38837"
                           yFract="0.30955025"
                           z3="7.62915"
                           zFract="0.35106865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47172"
                           xFract="0.26651472"
                           y3="3.64363"
                           yFract="0.81238183"
                           z3="7.74031"
                           zFract="0.34884949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77875"
                           xFract="0.76974244"
                           y3="1.38777"
                           yFract="0.30941647"
                           z3="7.75152"
                           zFract="0.34937412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0802"
                           xFract="0.77064868"
                           y3="3.64508"
                           yFract="0.81270512"
                           z3="7.90285"
                           zFract="0.34898397"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66332"
                           xFract="0.58503794"
                           y3="2.84991"
                           yFract="0.63541444"
                           z3="9.53829"
                           zFract="0.43151074"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.04939"
                           xFract="0.24638593"
                           y3="1.34898"
                           yFract="0.30076787"
                           z3="9.83421"
                           zFract="0.45551249"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73529"
                           xFract="0.92872891"
                           y3="-0.11939"
                           yFract="-0.02661913"
                           z3="8.51624"
                           zFract="0.38807289"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06021"
                           xFract="0.12844198"
                           y3="0.68905"
                           yFract="0.15363023"
                           z3="5.38227"
                           zFract="0.24956179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33687"
                           xFract="0.12908249"
                           y3="2.9056"
                           yFract="0.64783105"
                           z3="5.53771"
                           zFract="0.24950502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6251"
                           xFract="0.62429644"
                           y3="0.68917"
                           yFract="0.15365698"
                           z3="5.53743"
                           zFract="0.2494763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92422"
                           xFract="0.62710563"
                           y3="2.92529"
                           yFract="0.65222112"
                           z3="5.69518"
                           zFract="0.24943095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19149"
                           xFract="0.26934442"
                           y3="1.38962"
                           yFract="0.30982895"
                           z3="7.62948"
                           zFract="0.35108247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47095"
                           xFract="0.26614595"
                           y3="3.64561"
                           yFract="0.81282329"
                           z3="7.74049"
                           zFract="0.34885689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77877"
                           xFract="0.76984071"
                           y3="1.38692"
                           yFract="0.30922695"
                           z3="7.75017"
                           zFract="0.34931183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08103"
                           xFract="0.77053815"
                           y3="3.64752"
                           yFract="0.81324914"
                           z3="7.90401"
                           zFract="0.34903219"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66275"
                           xFract="0.58485889"
                           y3="2.85053"
                           yFract="0.63555267"
                           z3="9.53892"
                           zFract="0.43154105"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.04712"
                           xFract="0.24576049"
                           y3="1.35066"
                           yFract="0.30114244"
                           z3="9.83379"
                           zFract="0.45549643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73565"
                           xFract="0.92877185"
                           y3="-0.11915"
                           yFract="-0.02656562"
                           z3="8.51769"
                           zFract="0.38813981"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05878"
                           xFract="0.12855313"
                           y3="0.68556"
                           yFract="0.1528521"
                           z3="5.38329"
                           zFract="0.24961984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33574"
                           xFract="0.12925829"
                           y3="2.90205"
                           yFract="0.64703954"
                           z3="5.53721"
                           zFract="0.24949063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62383"
                           xFract="0.62449516"
                           y3="0.68517"
                           yFract="0.15276514"
                           z3="5.53757"
                           zFract="0.24949324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92191"
                           xFract="0.62715437"
                           y3="2.92083"
                           yFract="0.65122672"
                           z3="5.69406"
                           zFract="0.24939226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19209"
                           xFract="0.26972697"
                           y3="1.38722"
                           yFract="0.30929384"
                           z3="7.62756"
                           zFract="0.35099422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46841"
                           xFract="0.26618466"
                           y3="3.64084"
                           yFract="0.81175977"
                           z3="7.73835"
                           zFract="0.34877129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77981"
                           xFract="0.77029722"
                           y3="1.38462"
                           yFract="0.30871415"
                           z3="7.75139"
                           zFract="0.3493702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08368"
                           xFract="0.77177571"
                           y3="3.64099"
                           yFract="0.81179322"
                           z3="7.90066"
                           zFract="0.3488775"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66541"
                           xFract="0.58556306"
                           y3="2.84882"
                           yFract="0.63517141"
                           z3="9.53972"
                           zFract="0.43157395"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.05312"
                           xFract="0.24759683"
                           y3="1.34457"
                           yFract="0.29978462"
                           z3="9.83524"
                           zFract="0.45555765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73427"
                           xFract="0.92875495"
                           y3="-0.1214"
                           yFract="-0.02706728"
                           z3="8.51185"
                           zFract="0.3878722"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05743"
                           xFract="0.12865753"
                           y3="0.68227"
                           yFract="0.15211856"
                           z3="5.38425"
                           zFract="0.24967449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33467"
                           xFract="0.1294246"
                           y3="2.89869"
                           yFract="0.6462904"
                           z3="5.53675"
                           zFract="0.24947764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62263"
                           xFract="0.62468298"
                           y3="0.68139"
                           yFract="0.15192236"
                           z3="5.53771"
                           zFract="0.24950962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91973"
                           xFract="0.62720049"
                           y3="2.91662"
                           yFract="0.65028806"
                           z3="5.6930"
                           zFract="0.2493556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19265"
                           xFract="0.27008734"
                           y3="1.38495"
                           yFract="0.30878772"
                           z3="7.62575"
                           zFract="0.35091105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46602"
                           xFract="0.2662235"
                           y3="3.63633"
                           yFract="0.81075423"
                           z3="7.73633"
                           zFract="0.34869048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78079"
                           xFract="0.77072879"
                           y3="1.38244"
                           yFract="0.3082281"
                           z3="7.75254"
                           zFract="0.34942523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08618"
                           xFract="0.77294428"
                           y3="3.63482"
                           yFract="0.81041756"
                           z3="7.8975"
                           zFract="0.34873159"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66792"
                           xFract="0.58622824"
                           y3="2.8472"
                           yFract="0.63481022"
                           z3="9.54047"
                           zFract="0.43160478"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.05879"
                           xFract="0.24933161"
                           y3="1.33882"
                           yFract="0.2985026"
                           z3="9.8366"
                           zFract="0.45561502"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73296"
                           xFract="0.92873714"
                           y3="-0.12352"
                           yFract="-0.02753995"
                           z3="8.50635"
                           zFract="0.3876202"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05616"
                           xFract="0.12881849"
                           y3="0.67861"
                           yFract="0.15130253"
                           z3="5.38497"
                           zFract="0.24971821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33321"
                           xFract="0.12952551"
                           y3="2.89524"
                           yFract="0.64552119"
                           z3="5.53697"
                           zFract="0.24949799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62188"
                           xFract="0.62511995"
                           y3="0.67615"
                           yFract="0.15075405"
                           z3="5.53966"
                           zFract="0.24961248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91833"
                           xFract="0.62723525"
                           y3="2.91387"
                           yFract="0.64967493"
                           z3="5.69217"
                           zFract="0.2493251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19358"
                           xFract="0.2707858"
                           y3="1.38028"
                           yFract="0.3077465"
                           z3="7.62819"
                           zFract="0.35103121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46613"
                           xFract="0.2666246"
                           y3="3.63291"
                           yFract="0.80999171"
                           z3="7.73625"
                           zFract="0.3486921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78152"
                           xFract="0.77145966"
                           y3="1.37713"
                           yFract="0.30704418"
                           z3="7.75004"
                           zFract="0.34931412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0867"
                           xFract="0.77342687"
                           y3="3.63138"
                           yFract="0.80965058"
                           z3="7.89564"
                           zFract="0.34864814"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67225"
                           xFract="0.58731524"
                           y3="2.84495"
                           yFract="0.63430856"
                           z3="9.53942"
                           zFract="0.43154653"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.06143"
                           xFract="0.25038621"
                           y3="1.33392"
                           yFract="0.2974101"
                           z3="9.8334"
                           zFract="0.45546471"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73227"
                           xFract="0.92907353"
                           y3="-0.12775"
                           yFract="-0.02848307"
                           z3="8.50365"
                           zFract="0.38750195"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05454"
                           xFract="0.12902507"
                           y3="0.67393"
                           yFract="0.15025908"
                           z3="5.38588"
                           zFract="0.24977361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33134"
                           xFract="0.12965376"
                           y3="2.89083"
                           yFract="0.64453794"
                           z3="5.53726"
                           zFract="0.24952443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62093"
                           xFract="0.6256804"
                           y3="0.66945"
                           yFract="0.14926022"
                           z3="5.54216"
                           zFract="0.24974428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91654"
                           xFract="0.62727902"
                           y3="2.91036"
                           yFract="0.64889234"
                           z3="5.69112"
                           zFract="0.24928662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19477"
                           xFract="0.27168001"
                           y3="1.3743"
                           yFract="0.30641321"
                           z3="7.63131"
                           zFract="0.35118487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46627"
                           xFract="0.26713812"
                           y3="3.62853"
                           yFract="0.80901514"
                           z3="7.73616"
                           zFract="0.34869477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78245"
                           xFract="0.77239135"
                           y3="1.37036"
                           yFract="0.30553475"
                           z3="7.74686"
                           zFract="0.34917281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08736"
                           xFract="0.77404203"
                           y3="3.62699"
                           yFract="0.80867179"
                           z3="7.89326"
                           zFract="0.34854135"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.67777"
                           xFract="0.58870117"
                           y3="2.84208"
                           yFract="0.63366866"
                           z3="9.53808"
                           zFract="0.43147222"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.06481"
                           xFract="0.2517338"
                           y3="1.32767"
                           yFract="0.29601661"
                           z3="9.82932"
                           zFract="0.45527302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7314"
                           xFract="0.92950507"
                           y3="-0.13315"
                           yFract="-0.02968705"
                           z3="8.5002"
                           zFract="0.38735081"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05413"
                           xFract="0.1292279"
                           y3="0.67139"
                           yFract="0.14969276"
                           z3="5.38571"
                           zFract="0.24977102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33061"
                           xFract="0.12989247"
                           y3="2.88741"
                           yFract="0.64377542"
                           z3="5.53751"
                           zFract="0.24954403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62003"
                           xFract="0.62581627"
                           y3="0.66666"
                           yFract="0.14863816"
                           z3="5.54254"
                           zFract="0.24976946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91555"
                           xFract="0.62734195"
                           y3="2.90807"
                           yFract="0.64838176"
                           z3="5.69045"
                           zFract="0.24926171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19562"
                           xFract="0.27226971"
                           y3="1.37047"
                           yFract="0.30555927"
                           z3="7.63059"
                           zFract="0.35115487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4679"
                           xFract="0.26783863"
                           y3="3.62506"
                           yFract="0.80824147"
                           z3="7.73675"
                           zFract="0.34872368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7830"
                           xFract="0.77284864"
                           y3="1.3672"
                           yFract="0.30483019"
                           z3="7.74482"
                           zFract="0.34908031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08677"
                           xFract="0.7742978"
                           y3="3.62366"
                           yFract="0.80792933"
                           z3="7.8921"
                           zFract="0.34849392"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68043"
                           xFract="0.5895997"
                           y3="2.83862"
                           yFract="0.63289722"
                           z3="9.53612"
                           zFract="0.43137791"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.06618"
                           xFract="0.25233851"
                           y3="1.32461"
                           yFract="0.29533435"
                           z3="9.82935"
                           zFract="0.45527559"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73147"
                           xFract="0.92996396"
                           y3="-0.13716"
                           yFract="-0.03058112"
                           z3="8.49989"
                           zFract="0.38734269"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05291"
                           xFract="0.12983722"
                           y3="0.66378"
                           yFract="0.14799604"
                           z3="5.38518"
                           zFract="0.24976226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32842"
                           xFract="0.13060857"
                           y3="2.87715"
                           yFract="0.64148785"
                           z3="5.53826"
                           zFract="0.24960285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61735"
                           xFract="0.62622774"
                           y3="0.65829"
                           yFract="0.14677199"
                           z3="5.54369"
                           zFract="0.24984539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91258"
                           xFract="0.62753299"
                           y3="2.90118"
                           yFract="0.64684557"
                           z3="5.68843"
                           zFract="0.24918655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19817"
                           xFract="0.27403992"
                           y3="1.35897"
                           yFract="0.30299524"
                           z3="7.62844"
                           zFract="0.35106535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4728"
                           xFract="0.2699421"
                           y3="3.61465"
                           yFract="0.80592047"
                           z3="7.73852"
                           zFract="0.34881038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78465"
                           xFract="0.77421828"
                           y3="1.35774"
                           yFract="0.302721"
                           z3="7.73869"
                           zFract="0.34880232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08497"
                           xFract="0.77505821"
                           y3="3.61368"
                           yFract="0.8057042"
                           z3="7.88863"
                           zFract="0.34835218"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68839"
                           xFract="0.59229142"
                           y3="2.82824"
                           yFract="0.63058291"
                           z3="9.53021"
                           zFract="0.43109362"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07029"
                           xFract="0.25415153"
                           y3="1.31544"
                           yFract="0.29328981"
                           z3="9.82943"
                           zFract="0.45528282"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73169"
                           xFract="0.9313448"
                           y3="-0.14921"
                           yFract="-0.03326778"
                           z3="8.49894"
                           zFract="0.38731739"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0524"
                           xFract="0.13020842"
                           y3="0.65955"
                           yFract="0.14705292"
                           z3="5.38339"
                           zFract="0.2496864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32834"
                           xFract="0.13102181"
                           y3="2.87329"
                           yFract="0.64062723"
                           z3="5.53806"
                           zFract="0.2496001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61663"
                           xFract="0.62635731"
                           y3="0.65587"
                           yFract="0.14623243"
                           z3="5.54095"
                           zFract="0.24972232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91171"
                           xFract="0.62780348"
                           y3="2.89723"
                           yFract="0.64596488"
                           z3="5.68687"
                           zFract="0.2491221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19866"
                           xFract="0.27465997"
                           y3="1.35424"
                           yFract="0.30194064"
                           z3="7.62575"
                           zFract="0.350945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47267"
                           xFract="0.27049782"
                           y3="3.60942"
                           yFract="0.80475439"
                           z3="7.73858"
                           zFract="0.34882232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78554"
                           xFract="0.77510781"
                           y3="1.35128"
                           yFract="0.30128068"
                           z3="7.73707"
                           zFract="0.34873416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08768"
                           xFract="0.77612078"
                           y3="3.60883"
                           yFract="0.80462284"
                           z3="7.88681"
                           zFract="0.34826664"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68932"
                           xFract="0.59347078"
                           y3="2.81924"
                           yFract="0.62857627"
                           z3="9.52969"
                           zFract="0.43108145"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07276"
                           xFract="0.25504554"
                           y3="1.31169"
                           yFract="0.29245371"
                           z3="9.83227"
                           zFract="0.45541586"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73313"
                           xFract="0.93232621"
                           y3="-0.15554"
                           yFract="-0.03467912"
                           z3="8.49903"
                           zFract="0.38732805"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0517"
                           xFract="0.13073502"
                           y3="0.65359"
                           yFract="0.14572408"
                           z3="5.38088"
                           zFract="0.24958003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32822"
                           xFract="0.1316039"
                           y3="2.86784"
                           yFract="0.6394121"
                           z3="5.53778"
                           zFract="0.24959634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61563"
                           xFract="0.62654159"
                           y3="0.65247"
                           yFract="0.14547437"
                           z3="5.5371"
                           zFract="0.24954936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9105"
                           xFract="0.62818595"
                           y3="2.89168"
                           yFract="0.64472745"
                           z3="5.68468"
                           zFract="0.2490316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19934"
                           xFract="0.27553"
                           y3="1.34759"
                           yFract="0.30045796"
                           z3="7.62197"
                           zFract="0.35077592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4725"
                           xFract="0.27128237"
                           y3="3.60206"
                           yFract="0.80311341"
                           z3="7.73865"
                           zFract="0.3488384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7868"
                           xFract="0.77636207"
                           y3="1.34218"
                           yFract="0.29925175"
                           z3="7.73477"
                           zFract="0.34863728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09149"
                           xFract="0.77761592"
                           y3="3.6020"
                           yFract="0.80310003"
                           z3="7.88425"
                           zFract="0.34814635"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69062"
                           xFract="0.59512926"
                           y3="2.80657"
                           yFract="0.62575137"
                           z3="9.52896"
                           zFract="0.43106444"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07623"
                           xFract="0.25630058"
                           y3="1.30643"
                           yFract="0.29128095"
                           z3="9.83627"
                           zFract="0.45560323"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73516"
                           xFract="0.93370824"
                           y3="-0.16445"
                           yFract="-0.03666569"
                           z3="8.49915"
                           zFract="0.38734273"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05122"
                           xFract="0.13122307"
                           y3="0.64836"
                           yFract="0.14455801"
                           z3="5.37812"
                           zFract="0.24946001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32846"
                           xFract="0.13187909"
                           y3="2.86578"
                           yFract="0.6389528"
                           z3="5.53558"
                           zFract="0.24949536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61579"
                           xFract="0.62687906"
                           y3="0.64971"
                           yFract="0.144859"
                           z3="5.53213"
                           zFract="0.24931917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91141"
                           xFract="0.6288761"
                           y3="2.88705"
                           yFract="0.64369515"
                           z3="5.68414"
                           zFract="0.24901125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19897"
                           xFract="0.27611596"
                           y3="1.34167"
                           yFract="0.29913804"
                           z3="7.62478"
                           zFract="0.35091936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47389"
                           xFract="0.27236519"
                           y3="3.59473"
                           yFract="0.80147911"
                           z3="7.73865"
                           zFract="0.34884663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78786"
                           xFract="0.77734332"
                           y3="1.33519"
                           yFract="0.29769326"
                           z3="7.73497"
                           zFract="0.34865533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0932"
                           xFract="0.7787295"
                           y3="3.59495"
                           yFract="0.80152816"
                           z3="7.8839"
                           zFract="0.34813669"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69005"
                           xFract="0.59605861"
                           y3="2.79721"
                           yFract="0.62366447"
                           z3="9.52694"
                           zFract="0.43098647"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07885"
                           xFract="0.25759786"
                           y3="1.29931"
                           yFract="0.28969348"
                           z3="9.83498"
                           zFract="0.45554674"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73783"
                           xFract="0.9350063"
                           y3="-0.17149"
                           yFract="-0.03823532"
                           z3="8.50052"
                           zFract="0.38741138"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05087"
                           xFract="0.131573"
                           y3="0.6446"
                           yFract="0.14371968"
                           z3="5.37615"
                           zFract="0.24937442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32863"
                           xFract="0.13207632"
                           y3="2.8643"
                           yFract="0.63862282"
                           z3="5.5340"
                           zFract="0.24942285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61591"
                           xFract="0.62712327"
                           y3="0.64772"
                           yFract="0.14441531"
                           z3="5.52855"
                           zFract="0.24915335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91206"
                           xFract="0.6293716"
                           y3="2.88372"
                           yFract="0.6429527"
                           z3="5.68375"
                           zFract="0.24899655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19871"
                           xFract="0.27653659"
                           y3="1.33743"
                           yFract="0.29819269"
                           z3="7.6268"
                           zFract="0.35102244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47488"
                           xFract="0.27314077"
                           y3="3.58947"
                           yFract="0.80030635"
                           z3="7.73865"
                           zFract="0.34885256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78862"
                           xFract="0.77804667"
                           y3="1.33018"
                           yFract="0.29657623"
                           z3="7.73511"
                           zFract="0.3486681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09443"
                           xFract="0.77952927"
                           y3="3.58989"
                           yFract="0.80039999"
                           z3="7.88365"
                           zFract="0.34812981"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68964"
                           xFract="0.59672568"
                           y3="2.79049"
                           yFract="0.62216619"
                           z3="9.52549"
                           zFract="0.43093051"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08073"
                           xFract="0.25852885"
                           y3="1.2942"
                           yFract="0.28855415"
                           z3="9.83405"
                           zFract="0.455506"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.73975"
                           xFract="0.93593836"
                           y3="-0.17654"
                           yFract="-0.03936127"
                           z3="8.5015"
                           zFract="0.38746048"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05192"
                           xFract="0.13202811"
                           y3="0.64233"
                           yFract="0.14321356"
                           z3="5.37697"
                           zFract="0.24941384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32905"
                           xFract="0.13229746"
                           y3="2.86304"
                           yFract="0.63834189"
                           z3="5.53289"
                           zFract="0.2493714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61572"
                           xFract="0.62734865"
                           y3="0.64536"
                           yFract="0.14388913"
                           z3="5.52883"
                           zFract="0.24917104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91456"
                           xFract="0.63012258"
                           y3="2.88131"
                           yFract="0.64241536"
                           z3="5.68545"
                           zFract="0.24907351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19867"
                           xFract="0.27715414"
                           y3="1.3318"
                           yFract="0.29693743"
                           z3="7.62716"
                           zFract="0.35104893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4766"
                           xFract="0.27399751"
                           y3="3.58475"
                           yFract="0.79925398"
                           z3="7.7367"
                           zFract="0.34876354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78914"
                           xFract="0.77889687"
                           y3="1.32343"
                           yFract="0.29507126"
                           z3="7.73439"
                           zFract="0.34864393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09455"
                           xFract="0.78001338"
                           y3="3.58574"
                           yFract="0.79947471"
                           z3="7.8844"
                           zFract="0.34817175"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68987"
                           xFract="0.59712444"
                           y3="2.7873"
                           yFract="0.62145494"
                           z3="9.5260"
                           zFract="0.43095922"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08113"
                           xFract="0.25960907"
                           y3="1.28517"
                           yFract="0.28654083"
                           z3="9.83278"
                           zFract="0.45546005"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74168"
                           xFract="0.93685458"
                           y3="-0.18143"
                           yFract="-0.04045154"
                           z3="8.5026"
                           zFract="0.38751494"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05418"
                           xFract="0.13300702"
                           y3="0.63745"
                           yFract="0.14212552"
                           z3="5.37872"
                           zFract="0.24949798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32996"
                           xFract="0.13277326"
                           y3="2.86034"
                           yFract="0.6377399"
                           z3="5.53053"
                           zFract="0.24926201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61532"
                           xFract="0.62783218"
                           y3="0.64031"
                           yFract="0.14276318"
                           z3="5.52943"
                           zFract="0.24920892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91992"
                           xFract="0.63173191"
                           y3="2.87615"
                           yFract="0.64126489"
                           z3="5.68911"
                           zFract="0.24923923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1986"
                           xFract="0.27848224"
                           y3="1.31972"
                           yFract="0.29424408"
                           z3="7.62792"
                           zFract="0.35110514"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48028"
                           xFract="0.27583291"
                           y3="3.57463"
                           yFract="0.79699763"
                           z3="7.73252"
                           zFract="0.34857273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79025"
                           xFract="0.78071965"
                           y3="1.30895"
                           yFract="0.2918428"
                           z3="7.73285"
                           zFract="0.3485923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0948"
                           xFract="0.78104906"
                           y3="3.57685"
                           yFract="0.7974926"
                           z3="7.88601"
                           zFract="0.34826179"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69036"
                           xFract="0.59797772"
                           y3="2.78047"
                           yFract="0.61993213"
                           z3="9.5271"
                           zFract="0.43102108"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08199"
                           xFract="0.26192439"
                           y3="1.26582"
                           yFract="0.28222656"
                           z3="9.83005"
                           zFract="0.45536116"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7458"
                           xFract="0.93881614"
                           y3="-0.19192"
                           yFract="-0.04279038"
                           z3="8.50497"
                           zFract="0.38763232"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05517"
                           xFract="0.13330614"
                           y3="0.63648"
                           yFract="0.14190925"
                           z3="5.37916"
                           zFract="0.24951749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33089"
                           xFract="0.13309521"
                           y3="2.85906"
                           yFract="0.63745452"
                           z3="5.53066"
                           zFract="0.2492676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6155"
                           xFract="0.62799026"
                           y3="0.6392"
                           yFract="0.1425157"
                           z3="5.53054"
                           zFract="0.24926259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9212"
                           xFract="0.63217151"
                           y3="2.87442"
                           yFract="0.64087917"
                           z3="5.68978"
                           zFract="0.24927002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19908"
                           xFract="0.27894821"
                           y3="1.31636"
                           yFract="0.29349493"
                           z3="7.62652"
                           zFract="0.35104336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48097"
                           xFract="0.27639279"
                           y3="3.57079"
                           yFract="0.79614146"
                           z3="7.73146"
                           zFract="0.34852718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79045"
                           xFract="0.78111149"
                           y3="1.30577"
                           yFract="0.29113379"
                           z3="7.73338"
                           zFract="0.34862202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09553"
                           xFract="0.78155225"
                           y3="3.57359"
                           yFract="0.79676575"
                           z3="7.88702"
                           zFract="0.34831275"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69056"
                           xFract="0.5984462"
                           y3="2.7766"
                           yFract="0.61906928"
                           z3="9.52707"
                           zFract="0.43102555"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08186"
                           xFract="0.26254897"
                           y3="1.25997"
                           yFract="0.28092225"
                           z3="9.83012"
                           zFract="0.45537461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.74703"
                           xFract="0.93949485"
                           y3="-0.19589"
                           yFract="-0.04367553"
                           z3="8.50532"
                           zFract="0.3876519"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05813"
                           xFract="0.13420159"
                           y3="0.63357"
                           yFract="0.14126043"
                           z3="5.38049"
                           zFract="0.24957652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33369"
                           xFract="0.13405968"
                           y3="2.85525"
                           yFract="0.63660504"
                           z3="5.53104"
                           zFract="0.2492838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61605"
                           xFract="0.62846532"
                           y3="0.63588"
                           yFract="0.14177547"
                           z3="5.53389"
                           zFract="0.2494245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92504"
                           xFract="0.63349141"
                           y3="2.86922"
                           yFract="0.63971978"
                           z3="5.69179"
                           zFract="0.24936239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20055"
                           xFract="0.28035191"
                           y3="1.30628"
                           yFract="0.2912475"
                           z3="7.62232"
                           zFract="0.35085792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48303"
                           xFract="0.27806826"
                           y3="3.55929"
                           yFract="0.79357743"
                           z3="7.72829"
                           zFract="0.34839098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79103"
                           xFract="0.78228205"
                           y3="1.29624"
                           yFract="0.28900899"
                           z3="7.73499"
                           zFract="0.34871217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09772"
                           xFract="0.78306294"
                           y3="3.5638"
                           yFract="0.79458298"
                           z3="7.89006"
                           zFract="0.34846611"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69117"
                           xFract="0.59985245"
                           y3="2.7650"
                           yFract="0.61648295"
                           z3="9.52697"
                           zFract="0.43103845"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.0815"
                           xFract="0.26442629"
                           y3="1.24244"
                           yFract="0.27701377"
                           z3="9.83033"
                           zFract="0.45541483"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75072"
                           xFract="0.94153432"
                           y3="-0.20783"
                           yFract="-0.04633767"
                           z3="8.50638"
                           zFract="0.38771117"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05909"
                           xFract="0.13449269"
                           y3="0.63262"
                           yFract="0.14104862"
                           z3="5.38092"
                           zFract="0.24959561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3346"
                           xFract="0.13437222"
                           y3="2.85402"
                           yFract="0.6363308"
                           z3="5.53116"
                           zFract="0.24928888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61622"
                           xFract="0.62861813"
                           y3="0.6348"
                           yFract="0.14153467"
                           z3="5.53498"
                           zFract="0.24947721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92628"
                           xFract="0.63391884"
                           y3="2.86753"
                           yFract="0.63934298"
                           z3="5.69244"
                           zFract="0.24939228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20102"
                           xFract="0.28080706"
                           y3="1.3030"
                           yFract="0.2905162"
                           z3="7.62095"
                           zFract="0.35079745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4837"
                           xFract="0.27861427"
                           y3="3.55554"
                           yFract="0.79274133"
                           z3="7.72726"
                           zFract="0.34834674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79122"
                           xFract="0.78266418"
                           y3="1.29313"
                           yFract="0.28831559"
                           z3="7.73551"
                           zFract="0.34874134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09844"
                           xFract="0.78355531"
                           y3="3.56062"
                           yFract="0.79387397"
                           z3="7.89105"
                           zFract="0.34851603"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69137"
                           xFract="0.60030982"
                           y3="2.76123"
                           yFract="0.61564239"
                           z3="9.52694"
                           zFract="0.43104276"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08138"
                           xFract="0.26503615"
                           y3="1.23674"
                           yFract="0.2757429"
                           z3="9.8304"
                           zFract="0.45542799"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75192"
                           xFract="0.94219723"
                           y3="-0.21171"
                           yFract="-0.04720275"
                           z3="8.50673"
                           zFract="0.38773069"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05971"
                           xFract="0.13470918"
                           y3="0.63175"
                           yFract="0.14085465"
                           z3="5.37999"
                           zFract="0.24955143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33637"
                           xFract="0.13482991"
                           y3="2.85298"
                           yFract="0.63609892"
                           z3="5.53208"
                           zFract="0.24932889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6181"
                           xFract="0.62908043"
                           y3="0.63391"
                           yFract="0.14133624"
                           z3="5.5359"
                           zFract="0.24951665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92626"
                           xFract="0.63406824"
                           y3="2.86615"
                           yFract="0.6390353"
                           z3="5.69097"
                           zFract="0.24932534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2019"
                           xFract="0.28118376"
                           y3="1.30114"
                           yFract="0.29010149"
                           z3="7.62144"
                           zFract="0.35082112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48369"
                           xFract="0.27902327"
                           y3="3.55184"
                           yFract="0.79191638"
                           z3="7.72795"
                           zFract="0.34838548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79155"
                           xFract="0.78294011"
                           y3="1.29122"
                           yFract="0.28788973"
                           z3="7.73765"
                           zFract="0.34884447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10022"
                           xFract="0.78428594"
                           y3="3.55714"
                           yFract="0.79309807"
                           z3="7.89243"
                           zFract="0.34858177"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69084"
                           xFract="0.60105032"
                           y3="2.75364"
                           yFract="0.61395013"
                           z3="9.52653"
                           zFract="0.43103763"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08103"
                           xFract="0.26537497"
                           y3="1.23308"
                           yFract="0.27492687"
                           z3="9.82903"
                           zFract="0.45537052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75303"
                           xFract="0.94290939"
                           y3="-0.21619"
                           yFract="-0.04820161"
                           z3="8.5061"
                           zFract="0.38770527"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06042"
                           xFract="0.1349564"
                           y3="0.63076"
                           yFract="0.14063392"
                           z3="5.37892"
                           zFract="0.24950058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33839"
                           xFract="0.13535149"
                           y3="2.8518"
                           yFract="0.63583583"
                           z3="5.53313"
                           zFract="0.24937454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62025"
                           xFract="0.62960826"
                           y3="0.6329"
                           yFract="0.14111105"
                           z3="5.53695"
                           zFract="0.24956164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92624"
                           xFract="0.63423874"
                           y3="2.86458"
                           yFract="0.63868525"
                           z3="5.68929"
                           zFract="0.2492488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2029"
                           xFract="0.28161143"
                           y3="1.29903"
                           yFract="0.28963105"
                           z3="7.62199"
                           zFract="0.35084769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48368"
                           xFract="0.27948891"
                           y3="3.54763"
                           yFract="0.79097772"
                           z3="7.72874"
                           zFract="0.34842979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79193"
                           xFract="0.78325569"
                           y3="1.28904"
                           yFract="0.28740368"
                           z3="7.74008"
                           zFract="0.34896159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10226"
                           xFract="0.78512125"
                           y3="3.55317"
                           yFract="0.79221292"
                           z3="7.89401"
                           zFract="0.34865701"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69024"
                           xFract="0.60189501"
                           y3="2.74499"
                           yFract="0.61202153"
                           z3="9.52606"
                           zFract="0.43103165"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.08064"
                           xFract="0.2657627"
                           y3="1.22891"
                           yFract="0.27399713"
                           z3="9.82748"
                           zFract="0.45530553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7543"
                           xFract="0.94372244"
                           y3="-0.2213"
                           yFract="-0.04934093"
                           z3="8.5054"
                           zFract="0.38767713"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06086"
                           xFract="0.13508033"
                           y3="0.63041"
                           yFract="0.14055588"
                           z3="5.37867"
                           zFract="0.24948811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33889"
                           xFract="0.13549258"
                           y3="2.8514"
                           yFract="0.63574665"
                           z3="5.53357"
                           zFract="0.24939451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62178"
                           xFract="0.63001512"
                           y3="0.6319"
                           yFract="0.14088809"
                           z3="5.53707"
                           zFract="0.24956455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92615"
                           xFract="0.63419913"
                           y3="2.86478"
                           yFract="0.63872984"
                           z3="5.68837"
                           zFract="0.24920535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20352"
                           xFract="0.28184458"
                           y3="1.29801"
                           yFract="0.28940363"
                           z3="7.62197"
                           zFract="0.35084666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48491"
                           xFract="0.27975114"
                           y3="3.54741"
                           yFract="0.79092867"
                           z3="7.7300"
                           zFract="0.34848602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79295"
                           xFract="0.78368834"
                           y3="1.28692"
                           yFract="0.28693101"
                           z3="7.73943"
                           zFract="0.34893154"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10159"
                           xFract="0.78512721"
                           y3="3.55195"
                           yFract="0.79194091"
                           z3="7.89388"
                           zFract="0.34865485"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69028"
                           xFract="0.6022015"
                           y3="2.7423"
                           yFract="0.61142177"
                           z3="9.52767"
                           zFract="0.43111194"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07955"
                           xFract="0.26570302"
                           y3="1.22755"
                           yFract="0.2736939"
                           z3="9.82677"
                           zFract="0.45527747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7545"
                           xFract="0.94392881"
                           y3="-0.22281"
                           yFract="-0.0496776"
                           z3="8.50523"
                           zFract="0.38767106"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06174"
                           xFract="0.1353271"
                           y3="0.62972"
                           yFract="0.14040204"
                           z3="5.37816"
                           zFract="0.24946268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33987"
                           xFract="0.13577089"
                           y3="2.8506"
                           yFract="0.63556828"
                           z3="5.53445"
                           zFract="0.24943451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62485"
                           xFract="0.63083187"
                           y3="0.62989"
                           yFract="0.14043994"
                           z3="5.53732"
                           zFract="0.24957084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92599"
                           xFract="0.63412377"
                           y3="2.86518"
                           yFract="0.63881903"
                           z3="5.68654"
                           zFract="0.24911886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20477"
                           xFract="0.28231281"
                           y3="1.29597"
                           yFract="0.28894879"
                           z3="7.62194"
                           zFract="0.35084505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48737"
                           xFract="0.28027448"
                           y3="3.54698"
                           yFract="0.7908328"
                           z3="7.7325"
                           zFract="0.34859751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79498"
                           xFract="0.78455059"
                           y3="1.28269"
                           yFract="0.28598789"
                           z3="7.73814"
                           zFract="0.34887193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10026"
                           xFract="0.78513996"
                           y3="3.54952"
                           yFract="0.79139912"
                           z3="7.89363"
                           zFract="0.34865096"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.69037"
                           xFract="0.60281308"
                           y3="2.73695"
                           yFract="0.61022893"
                           z3="9.5309"
                           zFract="0.4312729"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07739"
                           xFract="0.26558641"
                           y3="1.22484"
                           yFract="0.27308968"
                           z3="9.82536"
                           zFract="0.45522175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7549"
                           xFract="0.94434155"
                           y3="-0.22583"
                           yFract="-0.05035094"
                           z3="8.50488"
                           zFract="0.38765845"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06332"
                           xFract="0.13565033"
                           y3="0.62956"
                           yFract="0.14036637"
                           z3="5.37846"
                           zFract="0.24947253"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34033"
                           xFract="0.13599643"
                           y3="2.84937"
                           yFract="0.63529404"
                           z3="5.53498"
                           zFract="0.24946023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62547"
                           xFract="0.63102504"
                           y3="0.62923"
                           yFract="0.14029279"
                           z3="5.53681"
                           zFract="0.2495461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92628"
                           xFract="0.63418761"
                           y3="2.86511"
                           yFract="0.63880342"
                           z3="5.68702"
                           zFract="0.24914077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20658"
                           xFract="0.28271049"
                           y3="1.29554"
                           yFract="0.28885292"
                           z3="7.62071"
                           zFract="0.35078255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48955"
                           xFract="0.28081589"
                           y3="3.5459"
                           yFract="0.790592"
                           z3="7.73453"
                           zFract="0.34868874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79628"
                           xFract="0.78487744"
                           y3="1.28201"
                           yFract="0.28583628"
                           z3="7.73734"
                           zFract="0.34883159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09888"
                           xFract="0.78510085"
                           y3="3.54747"
                           yFract="0.79094205"
                           z3="7.89405"
                           zFract="0.34867817"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6904"
                           xFract="0.60304545"
                           y3="2.73491"
                           yFract="0.6097741"
                           z3="9.53128"
                           zFract="0.43129414"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07605"
                           xFract="0.26562499"
                           y3="1.22216"
                           yFract="0.27249215"
                           z3="9.82526"
                           zFract="0.45522538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75419"
                           xFract="0.9444142"
                           y3="-0.22772"
                           yFract="-0.05077233"
                           z3="8.50485"
                           zFract="0.38766224"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06364"
                           xFract="0.13571552"
                           y3="0.62953"
                           yFract="0.14035968"
                           z3="5.37852"
                           zFract="0.24947448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34042"
                           xFract="0.13604049"
                           y3="2.84913"
                           yFract="0.63524053"
                           z3="5.53508"
                           zFract="0.24946508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6256"
                           xFract="0.63106461"
                           y3="0.6291"
                           yFract="0.14026381"
                           z3="5.53671"
                           zFract="0.24954123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92634"
                           xFract="0.63420032"
                           y3="2.8651"
                           yFract="0.63880119"
                           z3="5.68712"
                           zFract="0.24914533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20694"
                           xFract="0.28278897"
                           y3="1.29546"
                           yFract="0.28883508"
                           z3="7.62046"
                           zFract="0.35076985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48998"
                           xFract="0.28092234"
                           y3="3.54569"
                           yFract="0.79054518"
                           z3="7.73493"
                           zFract="0.34870671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79654"
                           xFract="0.78494325"
                           y3="1.28187"
                           yFract="0.28580506"
                           z3="7.73718"
                           zFract="0.34882353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09861"
                           xFract="0.78509418"
                           y3="3.54706"
                           yFract="0.79085063"
                           z3="7.89413"
                           zFract="0.3486834"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6904"
                           xFract="0.60309099"
                           y3="2.7345"
                           yFract="0.60968268"
                           z3="9.53136"
                           zFract="0.4312986"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07578"
                           xFract="0.26563277"
                           y3="1.22162"
                           yFract="0.27237175"
                           z3="9.82524"
                           zFract="0.45522611"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75404"
                           xFract="0.9444274"
                           y3="-0.2281"
                           yFract="-0.05085706"
                           z3="8.50484"
                           zFract="0.38766284"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.06476"
                           xFract="0.13599425"
                           y3="0.62897"
                           yFract="0.14023482"
                           z3="5.37923"
                           zFract="0.24950566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34086"
                           xFract="0.13619552"
                           y3="2.8485"
                           yFract="0.63510006"
                           z3="5.53558"
                           zFract="0.24948844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62572"
                           xFract="0.63113557"
                           y3="0.62867"
                           yFract="0.14016793"
                           z3="5.5361"
                           zFract="0.24951284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92692"
                           xFract="0.63439019"
                           y3="2.8644"
                           yFract="0.63864512"
                           z3="5.68828"
                           zFract="0.24919952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20897"
                           xFract="0.28316699"
                           y3="1.29559"
                           yFract="0.28886407"
                           z3="7.61998"
                           zFract="0.35074115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48963"
                           xFract="0.28088911"
                           y3="3.54538"
                           yFract="0.79047606"
                           z3="7.73585"
                           zFract="0.34875161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79745"
                           xFract="0.78522247"
                           y3="1.28094"
                           yFract="0.28559771"
                           z3="7.73684"
                           zFract="0.34880643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09967"
                           xFract="0.78538352"
                           y3="3.5463"
                           yFract="0.79068119"
                           z3="7.89458"
                           zFract="0.34870283"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68995"
                           xFract="0.60315725"
                           y3="2.73312"
                           yFract="0.609375"
                           z3="9.53166"
                           zFract="0.43131635"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07515"
                           xFract="0.26576975"
                           y3="1.21929"
                           yFract="0.27185226"
                           z3="9.82475"
                           zFract="0.45520872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75301"
                           xFract="0.94436599"
                           y3="-0.22934"
                           yFract="-0.05113353"
                           z3="8.50414"
                           zFract="0.38763487"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.06533"
                           xFract="0.13613554"
                           y3="0.62869"
                           yFract="0.14017239"
                           z3="5.37958"
                           zFract="0.24952099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34108"
                           xFract="0.13627359"
                           y3="2.84818"
                           yFract="0.63502872"
                           z3="5.53582"
                           zFract="0.24949966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62579"
                           xFract="0.63117353"
                           y3="0.62845"
                           yFract="0.14011888"
                           z3="5.53579"
                           zFract="0.24949839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92721"
                           xFract="0.63448402"
                           y3="2.86406"
                           yFract="0.63856931"
                           z3="5.68887"
                           zFract="0.24922707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20999"
                           xFract="0.28335641"
                           y3="1.29566"
                           yFract="0.28887967"
                           z3="7.61973"
                           zFract="0.3507263"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48945"
                           xFract="0.28087208"
                           y3="3.54522"
                           yFract="0.79044039"
                           z3="7.73631"
                           zFract="0.34877409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79791"
                           xFract="0.78536471"
                           y3="1.28046"
                           yFract="0.28549069"
                           z3="7.73666"
                           zFract="0.34879741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10021"
                           xFract="0.78553012"
                           y3="3.54592"
                           yFract="0.79059646"
                           z3="7.8948"
                           zFract="0.34871228"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.68972"
                           xFract="0.60318942"
                           y3="2.73243"
                           yFract="0.60922116"
                           z3="9.53182"
                           zFract="0.43132571"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07484"
                           xFract="0.26583976"
                           y3="1.21812"
                           yFract="0.2715914"
                           z3="9.82451"
                           zFract="0.45520025"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75249"
                           xFract="0.94433432"
                           y3="-0.22996"
                           yFract="-0.05127176"
                           z3="8.50378"
                           zFract="0.38762044"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="1.06563"
                           xFract="0.13629461"
                           y3="0.62778"
                           yFract="0.1399695"
                           z3="5.37983"
                           zFract="0.24953343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34169"
                           xFract="0.13637264"
                           y3="2.84835"
                           yFract="0.63506662"
                           z3="5.53582"
                           zFract="0.24949761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62635"
                           xFract="0.63134399"
                           y3="0.62789"
                           yFract="0.13999402"
                           z3="5.53556"
                           zFract="0.24948686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92784"
                           xFract="0.63472465"
                           y3="2.86299"
                           yFract="0.63833075"
                           z3="5.68951"
                           zFract="0.24925722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21112"
                           xFract="0.28363818"
                           y3="1.29509"
                           yFract="0.28875259"
                           z3="7.62034"
                           zFract="0.35075275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48944"
                           xFract="0.28086681"
                           y3="3.54525"
                           yFract="0.79044708"
                           z3="7.73637"
                           zFract="0.3487769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79895"
                           xFract="0.7855891"
                           y3="1.28025"
                           yFract="0.28544387"
                           z3="7.73702"
                           zFract="0.34881174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10049"
                           xFract="0.78567421"
                           y3="3.54511"
                           yFract="0.79041586"
                           z3="7.8949"
                           zFract="0.34871754"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6894"
                           xFract="0.60333635"
                           y3="2.73055"
                           yFract="0.60880199"
                           z3="9.53127"
                           zFract="0.43130384"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="2.07466"
                           xFract="0.26593823"
                           y3="1.21692"
                           yFract="0.27132384"
                           z3="9.82365"
                           zFract="0.45516223"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.75187"
                           xFract="0.94424666"
                           y3="-0.23025"
                           yFract="-0.05133642"
                           z3="8.50397"
                           zFract="0.38763167"/>
                  </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 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 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-27.47140709</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-27.42951252</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-27.45744223</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5761</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3867935E-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="1.06563"
                        xFract="0.13629461"
                        y3="0.62778"
                        yFract="0.1399695"
                        z3="5.37983"
                        zFract="0.24953343"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34169"
                        xFract="0.13637264"
                        y3="2.84835"
                        yFract="0.63506662"
                        z3="5.53582"
                        zFract="0.24949761"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.62635"
                        xFract="0.63134399"
                        y3="0.62789"
                        yFract="0.13999402"
                        z3="5.53556"
                        zFract="0.24948686"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92784"
                        xFract="0.63472465"
                        y3="2.86299"
                        yFract="0.63833075"
                        z3="5.68951"
                        zFract="0.24925722"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21112"
                        xFract="0.28363818"
                        y3="1.29509"
                        yFract="0.28875259"
                        z3="7.62034"
                        zFract="0.35075275"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48944"
                        xFract="0.28086681"
                        y3="3.54525"
                        yFract="0.79044708"
                        z3="7.73637"
                        zFract="0.3487769"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79895"
                        xFract="0.7855891"
                        y3="1.28025"
                        yFract="0.28544387"
                        z3="7.73702"
                        zFract="0.34881174"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10049"
                        xFract="0.78567421"
                        y3="3.54511"
                        yFract="0.79041586"
                        z3="7.8949"
                        zFract="0.34871754"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.6894"
                        xFract="0.60333635"
                        y3="2.73055"
                        yFract="0.60880199"
                        z3="9.53127"
                        zFract="0.43130384"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="2.07466"
                        xFract="0.26593823"
                        y3="1.21692"
                        yFract="0.27132384"
                        z3="9.82365"
                        zFract="0.45516223"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75187"
                        xFract="0.94424666"
                        y3="-0.23025"
                        yFract="-0.05133642"
                        z3="8.50397"
                        zFract="0.38763167"/>
               </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 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 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" 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 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="HCl2Cu16">
                  <atomArray count="1 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
