<?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">2025-08-17T13:07:35.000</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="1.05731464"
                        xFract="0.13747499"
                        y3="0.6026771"
                        yFract="0.13437257"
                        z3="5.41610986"
                        zFract="0.25130993"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3569941"
                        xFract="0.13981596"
                        y3="2.84398678"
                        yFract="0.6340938"
                        z3="5.50654977"
                        zFract="0.24808066"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64799477"
                        xFract="0.63703094"
                        y3="0.61436259"
                        yFract="0.13697796"
                        z3="5.50633619"
                        zFract="0.24806911"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92953794"
                        xFract="0.63724425"
                        y3="2.8432593"
                        yFract="0.6339316"
                        z3="5.66385784"
                        zFract="0.24807578"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20746578"
                        xFract="0.28630539"
                        y3="1.26471355"
                        yFract="0.28197987"
                        z3="7.56870563"
                        zFract="0.34837949"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50995234"
                        xFract="0.28681091"
                        y3="3.52743596"
                        yFract="0.78647527"
                        z3="7.72794765"
                        zFract="0.34835035"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82338923"
                        xFract="0.79215885"
                        y3="1.26363825"
                        yFract="0.28174012"
                        z3="7.72814376"
                        zFract="0.34835045"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10283919"
                        xFract="0.78892366"
                        y3="3.51994142"
                        yFract="0.78480429"
                        z3="7.77586767"
                        zFract="0.34314047"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.39312711"
                        xFract="0.44239424"
                        y3="1.92320878"
                        yFract="0.42879762"
                        z3="9.7387811"
                        zFract="0.44617666"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.10283919"
                        xFract="0.78892366"
                        y3="3.51994142"
                        yFract="0.78480429"
                        z3="9.4758676"
                        zFract="0.42329477"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="HBrCu16">
                  <atomArray count="1 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</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="1.05731464"
                        xFract="0.13747499"
                        y3="0.6026771"
                        yFract="0.13437257"
                        z3="5.41610986"
                        zFract="0.25130993"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3569941"
                        xFract="0.13981596"
                        y3="2.84398678"
                        yFract="0.6340938"
                        z3="5.50654977"
                        zFract="0.24808066"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64799477"
                        xFract="0.63703094"
                        y3="0.61436259"
                        yFract="0.13697796"
                        z3="5.50633619"
                        zFract="0.24806911"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92953794"
                        xFract="0.63724425"
                        y3="2.8432593"
                        yFract="0.6339316"
                        z3="5.66385784"
                        zFract="0.24807578"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20746578"
                        xFract="0.28630539"
                        y3="1.26471355"
                        yFract="0.28197987"
                        z3="7.56870563"
                        zFract="0.34837949"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50995234"
                        xFract="0.28681091"
                        y3="3.52743596"
                        yFract="0.78647527"
                        z3="7.72794765"
                        zFract="0.34835035"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82338923"
                        xFract="0.79215885"
                        y3="1.26363825"
                        yFract="0.28174012"
                        z3="7.72814376"
                        zFract="0.34835045"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10283919"
                        xFract="0.78892366"
                        y3="3.51994142"
                        yFract="0.78480429"
                        z3="7.77586767"
                        zFract="0.34314047"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.39312711"
                        xFract="0.44239424"
                        y3="1.92320878"
                        yFract="0.42879762"
                        z3="9.7387811"
                        zFract="0.44617666"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.10283919"
                        xFract="0.78892366"
                        y3="3.51994142"
                        yFract="0.78480429"
                        z3="9.47586768"
                        zFract="0.42329477"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="HBrCu16">
                  <atomArray count="1 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</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">184.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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0.004320 -0.097383 0.102596</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05731"
                           xFract="0.13747377"
                           y3="0.60268"
                           yFract="0.13437322"
                           z3="5.41611"
                           zFract="0.25130995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35699"
                           xFract="0.13981481"
                           y3="2.84399"
                           yFract="0.63409452"
                           z3="5.50655"
                           zFract="0.24808068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64799"
                           xFract="0.6370303"
                           y3="0.61436"
                           yFract="0.13697738"
                           z3="5.50634"
                           zFract="0.24806931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92954"
                           xFract="0.63724457"
                           y3="2.84326"
                           yFract="0.63393176"
                           z3="5.66386"
                           zFract="0.24807587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20747"
                           xFract="0.2863066"
                           y3="1.26471"
                           yFract="0.28197908"
                           z3="7.56871"
                           zFract="0.34837969"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50995"
                           xFract="0.28681001"
                           y3="3.52744"
                           yFract="0.78647617"
                           z3="7.72795"
                           zFract="0.34835046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82339"
                           xFract="0.7921588"
                           y3="1.26364"
                           yFract="0.28174051"
                           z3="7.72814"
                           zFract="0.34835027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10284"
                           xFract="0.78892397"
                           y3="3.51994"
                           yFract="0.78480397"
                           z3="7.77587"
                           zFract="0.34314058"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39313"
                           xFract="0.44239466"
                           y3="1.92321"
                           yFract="0.42879789"
                           z3="9.73878"
                           zFract="0.4461766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10284"
                           xFract="0.78892397"
                           y3="3.51994"
                           yFract="0.78480397"
                           z3="9.47587"
                           zFract="0.42329488"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05729"
                           xFract="0.13747657"
                           y3="0.60262"
                           yFract="0.13435984"
                           z3="5.41728"
                           zFract="0.25136527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35687"
                           xFract="0.13978495"
                           y3="2.84405"
                           yFract="0.63410789"
                           z3="5.50739"
                           zFract="0.24812053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64799"
                           xFract="0.63705141"
                           y3="0.61417"
                           yFract="0.13693502"
                           z3="5.5072"
                           zFract="0.24811017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92971"
                           xFract="0.63726522"
                           y3="2.84337"
                           yFract="0.63395628"
                           z3="5.66485"
                           zFract="0.24812188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20715"
                           xFract="0.28628694"
                           y3="1.26433"
                           yFract="0.28189435"
                           z3="7.56773"
                           zFract="0.34833504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51066"
                           xFract="0.28688841"
                           y3="3.52797"
                           yFract="0.78659434"
                           z3="7.72699"
                           zFract="0.34830226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82413"
                           xFract="0.79227743"
                           y3="1.26386"
                           yFract="0.28178956"
                           z3="7.72713"
                           zFract="0.34830014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10227"
                           xFract="0.78879823"
                           y3="3.52008"
                           yFract="0.78483519"
                           z3="7.75378"
                           zFract="0.34210046"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39351"
                           xFract="0.44243592"
                           y3="1.9235"
                           yFract="0.42886255"
                           z3="9.74242"
                           zFract="0.44634664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10184"
                           xFract="0.78876063"
                           y3="3.51967"
                           yFract="0.78474377"
                           z3="9.48679"
                           zFract="0.42381309"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05722"
                           xFract="0.1374808"
                           y3="0.60246"
                           yFract="0.13432417"
                           z3="5.42031"
                           zFract="0.2515086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35655"
                           xFract="0.13970642"
                           y3="2.8442"
                           yFract="0.63414134"
                           z3="5.50955"
                           zFract="0.24822304"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64796"
                           xFract="0.63710114"
                           y3="0.61367"
                           yFract="0.13682354"
                           z3="5.50941"
                           zFract="0.2482153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.63731725"
                           y3="2.84365"
                           yFract="0.63401871"
                           z3="5.6674"
                           zFract="0.2482404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20634"
                           xFract="0.28623807"
                           y3="1.26336"
                           yFract="0.28167808"
                           z3="7.56522"
                           zFract="0.34822065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51249"
                           xFract="0.28708783"
                           y3="3.52936"
                           yFract="0.78690425"
                           z3="7.72451"
                           zFract="0.34817773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82603"
                           xFract="0.79257923"
                           y3="1.26445"
                           yFract="0.28192111"
                           z3="7.72451"
                           zFract="0.34817014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10081"
                           xFract="0.78847599"
                           y3="3.52044"
                           yFract="0.78491545"
                           z3="7.6969"
                           zFract="0.3394222"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39448"
                           xFract="0.44254015"
                           y3="1.92425"
                           yFract="0.42902977"
                           z3="9.75178"
                           zFract="0.44678391"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09926"
                           xFract="0.7883407"
                           y3="3.51896"
                           yFract="0.78458547"
                           z3="9.5149"
                           zFract="0.4251471"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0571"
                           xFract="0.13749203"
                           y3="0.60215"
                           yFract="0.13425505"
                           z3="5.42635"
                           zFract="0.25179425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35591"
                           xFract="0.13954826"
                           y3="2.84451"
                           yFract="0.63421046"
                           z3="5.51387"
                           zFract="0.24842806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.63720253"
                           y3="0.61267"
                           yFract="0.13660058"
                           z3="5.51384"
                           zFract="0.24842598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93102"
                           xFract="0.63742519"
                           y3="2.84421"
                           yFract="0.63414357"
                           z3="5.6725"
                           zFract="0.24847739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20473"
                           xFract="0.2861445"
                           y3="1.2614"
                           yFract="0.28124108"
                           z3="7.5602"
                           zFract="0.34799188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51613"
                           xFract="0.28748279"
                           y3="3.53214"
                           yFract="0.78752408"
                           z3="7.71956"
                           zFract="0.34792919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82985"
                           xFract="0.79318781"
                           y3="1.26562"
                           yFract="0.28218197"
                           z3="7.71928"
                           zFract="0.34791058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09788"
                           xFract="0.78782957"
                           y3="3.52116"
                           yFract="0.78507598"
                           z3="7.58314"
                           zFract="0.33406571"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39643"
                           xFract="0.44275166"
                           y3="1.92574"
                           yFract="0.42936198"
                           z3="9.7705"
                           zFract="0.44765844"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09411"
                           xFract="0.78750165"
                           y3="3.51755"
                           yFract="0.7842711"
                           z3="9.57112"
                           zFract="0.42781506"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05715"
                           xFract="0.13748615"
                           y3="0.60229"
                           yFract="0.13428626"
                           z3="5.42357"
                           zFract="0.25166279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35621"
                           xFract="0.13962292"
                           y3="2.84436"
                           yFract="0.63417701"
                           z3="5.51188"
                           zFract="0.24833362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64793"
                           xFract="0.63715531"
                           y3="0.61313"
                           yFract="0.13670314"
                           z3="5.5118"
                           zFract="0.24832897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93062"
                           xFract="0.63737673"
                           y3="2.84395"
                           yFract="0.6340856"
                           z3="5.67015"
                           zFract="0.24836818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20547"
                           xFract="0.2861876"
                           y3="1.2623"
                           yFract="0.28144175"
                           z3="7.56251"
                           zFract="0.34809716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51446"
                           xFract="0.28730209"
                           y3="3.53086"
                           yFract="0.78723869"
                           z3="7.72184"
                           zFract="0.34804365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82809"
                           xFract="0.79290752"
                           y3="1.26508"
                           yFract="0.28206157"
                           z3="7.72169"
                           zFract="0.34803019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09922"
                           xFract="0.78812528"
                           y3="3.52083"
                           yFract="0.78500241"
                           z3="7.63547"
                           zFract="0.33652974"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39553"
                           xFract="0.4426543"
                           y3="1.92505"
                           yFract="0.42920814"
                           z3="9.76189"
                           zFract="0.44725623"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09648"
                           xFract="0.78788765"
                           y3="3.5182"
                           yFract="0.78441602"
                           z3="9.54526"
                           zFract="0.42658785"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.0572"
                           xFract="0.13748249"
                           y3="0.60241"
                           yFract="0.13431302"
                           z3="5.42128"
                           zFract="0.25155448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35645"
                           xFract="0.13968154"
                           y3="2.84425"
                           yFract="0.63415249"
                           z3="5.51024"
                           zFract="0.24825578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64795"
                           xFract="0.63711697"
                           y3="0.61351"
                           yFract="0.13678787"
                           z3="5.51013"
                           zFract="0.24824954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93029"
                           xFract="0.63733626"
                           y3="2.84374"
                           yFract="0.63403878"
                           z3="5.66822"
                           zFract="0.24827848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20608"
                           xFract="0.28622335"
                           y3="1.26304"
                           yFract="0.28160674"
                           z3="7.56441"
                           zFract="0.34818375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51307"
                           xFract="0.28714998"
                           y3="3.52981"
                           yFract="0.78700458"
                           z3="7.72371"
                           zFract="0.34813759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82665"
                           xFract="0.792678"
                           y3="1.26464"
                           yFract="0.28196347"
                           z3="7.72367"
                           zFract="0.34812843"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10033"
                           xFract="0.78836986"
                           y3="3.52056"
                           yFract="0.78494221"
                           z3="7.67852"
                           zFract="0.33855677"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39479"
                           xFract="0.44257343"
                           y3="1.92449"
                           yFract="0.42908328"
                           z3="9.7548"
                           zFract="0.44692501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09843"
                           xFract="0.78820467"
                           y3="3.51874"
                           yFract="0.78453642"
                           z3="9.52398"
                           zFract="0.42557798"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05719"
                           xFract="0.13748389"
                           y3="0.60238"
                           yFract="0.13430633"
                           z3="5.42196"
                           zFract="0.25158662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35638"
                           xFract="0.13966467"
                           y3="2.84428"
                           yFract="0.63415918"
                           z3="5.51073"
                           zFract="0.24827904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64795"
                           xFract="0.6371303"
                           y3="0.61339"
                           yFract="0.13676111"
                           z3="5.51062"
                           zFract="0.24827284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93038"
                           xFract="0.63734699"
                           y3="2.8438"
                           yFract="0.63405215"
                           z3="5.66879"
                           zFract="0.248305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2059"
                           xFract="0.28621298"
                           y3="1.26282"
                           yFract="0.28155768"
                           z3="7.56385"
                           zFract="0.34815823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51348"
                           xFract="0.28719481"
                           y3="3.53012"
                           yFract="0.7870737"
                           z3="7.72316"
                           zFract="0.34810995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82707"
                           xFract="0.79274476"
                           y3="1.26477"
                           yFract="0.28199246"
                           z3="7.72309"
                           zFract="0.34809966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10001"
                           xFract="0.78829911"
                           y3="3.52064"
                           yFract="0.78496005"
                           z3="7.66586"
                           zFract="0.33796065"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39501"
                           xFract="0.44259819"
                           y3="1.92465"
                           yFract="0.42911895"
                           z3="9.75689"
                           zFract="0.44702265"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09785"
                           xFract="0.78811031"
                           y3="3.51858"
                           yFract="0.78450075"
                           z3="9.53024"
                           zFract="0.42587508"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05717"
                           xFract="0.13748447"
                           y3="0.60234"
                           yFract="0.13429741"
                           z3="5.42276"
                           zFract="0.25162446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35629"
                           xFract="0.13964283"
                           y3="2.84432"
                           yFract="0.63416809"
                           z3="5.5113"
                           zFract="0.24830611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64794"
                           xFract="0.63714281"
                           y3="0.61326"
                           yFract="0.13673213"
                           z3="5.51121"
                           zFract="0.24830091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9305"
                           xFract="0.63736242"
                           y3="2.84387"
                           yFract="0.63406776"
                           z3="5.66947"
                           zFract="0.2483366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20569"
                           xFract="0.28620126"
                           y3="1.26256"
                           yFract="0.28149971"
                           z3="7.56318"
                           zFract="0.34812768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51397"
                           xFract="0.28724845"
                           y3="3.53049"
                           yFract="0.7871562"
                           z3="7.7225"
                           zFract="0.3480768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82758"
                           xFract="0.79282669"
                           y3="1.26492"
                           yFract="0.2820259"
                           z3="7.72239"
                           zFract="0.34806493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09961"
                           xFract="0.78821178"
                           y3="3.52073"
                           yFract="0.78498011"
                           z3="7.65067"
                           zFract="0.33724545"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39527"
                           xFract="0.44262625"
                           y3="1.92485"
                           yFract="0.42916355"
                           z3="9.75939"
                           zFract="0.44713944"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09717"
                           xFract="0.78799994"
                           y3="3.51839"
                           yFract="0.78445839"
                           z3="9.53775"
                           zFract="0.42623145"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05716"
                           xFract="0.13748586"
                           y3="0.60231"
                           yFract="0.13429072"
                           z3="5.42317"
                           zFract="0.25164387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35625"
                           xFract="0.13963287"
                           y3="2.84434"
                           yFract="0.63417255"
                           z3="5.51159"
                           zFract="0.24831986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64794"
                           xFract="0.63715058"
                           y3="0.61319"
                           yFract="0.13671652"
                           z3="5.51151"
                           zFract="0.24831517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93056"
                           xFract="0.63736958"
                           y3="2.84391"
                           yFract="0.63407668"
                           z3="5.66981"
                           zFract="0.24835239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20558"
                           xFract="0.28619443"
                           y3="1.26243"
                           yFract="0.28147073"
                           z3="7.56285"
                           zFract="0.34811265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51421"
                           xFract="0.28727375"
                           y3="3.53068"
                           yFract="0.78719856"
                           z3="7.72217"
                           zFract="0.34806023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82784"
                           xFract="0.79286807"
                           y3="1.2650"
                           yFract="0.28204374"
                           z3="7.72204"
                           zFract="0.34804754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09942"
                           xFract="0.7881695"
                           y3="3.52078"
                           yFract="0.78499126"
                           z3="7.64307"
                           zFract="0.33688758"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3954"
                           xFract="0.44264027"
                           y3="1.92495"
                           yFract="0.42918584"
                           z3="9.76064"
                           zFract="0.44719783"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09682"
                           xFract="0.78794228"
                           y3="3.5183"
                           yFract="0.78443832"
                           z3="9.5415"
                           zFract="0.42640942"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05719"
                           xFract="0.13750166"
                           y3="0.60222"
                           yFract="0.13427065"
                           z3="5.4230"
                           zFract="0.25163592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35998"
                           xFract="0.14054835"
                           y3="2.84259"
                           yFract="0.63378237"
                           z3="5.50707"
                           zFract="0.24809891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6483"
                           xFract="0.63676149"
                           y3="0.61732"
                           yFract="0.13763734"
                           z3="5.50687"
                           zFract="0.24808846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92703"
                           xFract="0.63691036"
                           y3="2.8419"
                           yFract="0.63362853"
                           z3="5.66383"
                           zFract="0.24808397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20646"
                           xFract="0.28631125"
                           y3="1.26291"
                           yFract="0.28157775"
                           z3="7.56285"
                           zFract="0.34810931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51392"
                           xFract="0.28730431"
                           y3="3.5299"
                           yFract="0.78702465"
                           z3="7.72205"
                           zFract="0.34805671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82698"
                           xFract="0.79268515"
                           y3="1.26515"
                           yFract="0.28207718"
                           z3="7.72192"
                           zFract="0.34804412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09981"
                           xFract="0.78820935"
                           y3="3.5211"
                           yFract="0.78506261"
                           z3="7.64207"
                           zFract="0.33683877"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39626"
                           xFract="0.44270547"
                           y3="1.92586"
                           yFract="0.42938873"
                           z3="9.76244"
                           zFract="0.4472787"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09549"
                           xFract="0.78771736"
                           y3="3.51801"
                           yFract="0.78437366"
                           z3="9.54818"
                           zFract="0.4267287"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05728"
                           xFract="0.13755016"
                           y3="0.60194"
                           yFract="0.13420823"
                           z3="5.4225"
                           zFract="0.25161255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37118"
                           xFract="0.14329671"
                           y3="2.83734"
                           yFract="0.63261184"
                           z3="5.49353"
                           zFract="0.24743695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64939"
                           xFract="0.63559949"
                           y3="0.62968"
                           yFract="0.14039312"
                           z3="5.49296"
                           zFract="0.24740882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91643"
                           xFract="0.63553189"
                           y3="2.83586"
                           yFract="0.63228186"
                           z3="5.64587"
                           zFract="0.24727784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20908"
                           xFract="0.28665673"
                           y3="1.26436"
                           yFract="0.28190104"
                           z3="7.56284"
                           zFract="0.34809886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51303"
                           xFract="0.28739102"
                           y3="3.52757"
                           yFract="0.78650515"
                           z3="7.72171"
                           zFract="0.34804714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8244"
                           xFract="0.79213639"
                           y3="1.2656"
                           yFract="0.28217751"
                           z3="7.72156"
                           zFract="0.34803384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10097"
                           xFract="0.78832922"
                           y3="3.52204"
                           yFract="0.78527219"
                           z3="7.63907"
                           zFract="0.3366924"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39884"
                           xFract="0.44290217"
                           y3="1.92858"
                           yFract="0.42999518"
                           z3="9.76783"
                           zFract="0.44752085"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09148"
                           xFract="0.78703984"
                           y3="3.51713"
                           yFract="0.78417746"
                           z3="9.56823"
                           zFract="0.42768709"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05746"
                           xFract="0.13764715"
                           y3="0.60138"
                           yFract="0.13408337"
                           z3="5.4215"
                           zFract="0.25156582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39358"
                           xFract="0.14879344"
                           y3="2.82684"
                           yFract="0.63027076"
                           z3="5.46644"
                           zFract="0.24611257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65158"
                           xFract="0.63327742"
                           y3="0.6544"
                           yFract="0.14590468"
                           z3="5.46513"
                           zFract="0.24604904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89523"
                           xFract="0.63277605"
                           y3="2.82377"
                           yFract="0.62958628"
                           z3="5.60997"
                           zFract="0.24566654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21434"
                           xFract="0.28735156"
                           y3="1.26726"
                           yFract="0.28254762"
                           z3="7.56282"
                           zFract="0.3480779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51126"
                           xFract="0.28756749"
                           y3="3.5229"
                           yFract="0.78546393"
                           z3="7.72103"
                           zFract="0.34802799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81923"
                           xFract="0.79103692"
                           y3="1.2665"
                           yFract="0.28237817"
                           z3="7.72083"
                           zFract="0.34801283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10331"
                           xFract="0.78857281"
                           y3="3.52392"
                           yFract="0.78569135"
                           z3="7.63307"
                           zFract="0.33639961"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40399"
                           xFract="0.44329363"
                           y3="1.93402"
                           yFract="0.43120808"
                           z3="9.77861"
                           zFract="0.44800518"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08348"
                           xFract="0.78568646"
                           y3="3.51539"
                           yFract="0.78378951"
                           z3="9.60831"
                           zFract="0.42960284"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05736"
                           xFract="0.13759228"
                           y3="0.6017"
                           yFract="0.13415472"
                           z3="5.42207"
                           zFract="0.25159245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38088"
                           xFract="0.14567734"
                           y3="2.83279"
                           yFract="0.63159737"
                           z3="5.4818"
                           zFract="0.2468635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65034"
                           xFract="0.63459479"
                           y3="0.64038"
                           yFract="0.14277879"
                           z3="5.48092"
                           zFract="0.24682053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90726"
                           xFract="0.63434103"
                           y3="2.83062"
                           yFract="0.63111355"
                           z3="5.63033"
                           zFract="0.24658035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21136"
                           xFract="0.2869587"
                           y3="1.26561"
                           yFract="0.28217974"
                           z3="7.56283"
                           zFract="0.34808972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51227"
                           xFract="0.28746844"
                           y3="3.52555"
                           yFract="0.78605478"
                           z3="7.72142"
                           zFract="0.34803904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82216"
                           xFract="0.79166001"
                           y3="1.26599"
                           yFract="0.28226447"
                           z3="7.72124"
                           zFract="0.34802456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10198"
                           xFract="0.78843452"
                           y3="3.52285"
                           yFract="0.78545279"
                           z3="7.63647"
                           zFract="0.33656555"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40107"
                           xFract="0.4430723"
                           y3="1.93093"
                           yFract="0.43051914"
                           z3="9.7725"
                           zFract="0.44773068"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08802"
                           xFract="0.78645422"
                           y3="3.51638"
                           yFract="0.78401024"
                           z3="9.58557"
                           zFract="0.4285159"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05735"
                           xFract="0.1375859"
                           y3="0.60174"
                           yFract="0.13416363"
                           z3="5.42213"
                           zFract="0.25159524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37941"
                           xFract="0.14531651"
                           y3="2.83348"
                           yFract="0.63175121"
                           z3="5.48358"
                           zFract="0.24695051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6502"
                           xFract="0.63474764"
                           y3="0.63876"
                           yFract="0.14241759"
                           z3="5.48274"
                           zFract="0.24690945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90865"
                           xFract="0.6345209"
                           y3="2.83142"
                           yFract="0.63129192"
                           z3="5.63269"
                           zFract="0.24668627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21101"
                           xFract="0.28691213"
                           y3="1.26542"
                           yFract="0.28213738"
                           z3="7.56283"
                           zFract="0.34809105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51238"
                           xFract="0.28745639"
                           y3="3.52585"
                           yFract="0.78612166"
                           z3="7.72146"
                           zFract="0.3480401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8225"
                           xFract="0.79173241"
                           y3="1.26593"
                           yFract="0.28225109"
                           z3="7.72129"
                           zFract="0.34802604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10183"
                           xFract="0.78841885"
                           y3="3.52273"
                           yFract="0.78542603"
                           z3="7.63687"
                           zFract="0.33658504"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40073"
                           xFract="0.44304544"
                           y3="1.93058"
                           yFract="0.4304411"
                           z3="9.77179"
                           zFract="0.44769877"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08854"
                           xFract="0.78654253"
                           y3="3.51649"
                           yFract="0.78403476"
                           z3="9.58294"
                           zFract="0.42839021"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05731"
                           xFract="0.13756706"
                           y3="0.60184"
                           yFract="0.13418593"
                           z3="5.42232"
                           zFract="0.25160415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3753"
                           xFract="0.14430758"
                           y3="2.83541"
                           yFract="0.63218152"
                           z3="5.48855"
                           zFract="0.24719348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64979"
                           xFract="0.6351726"
                           y3="0.63422"
                           yFract="0.14140536"
                           z3="5.48785"
                           zFract="0.24715915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91254"
                           xFract="0.63502639"
                           y3="2.83364"
                           yFract="0.63178689"
                           z3="5.63928"
                           zFract="0.24698206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21005"
                           xFract="0.2867854"
                           y3="1.26489"
                           yFract="0.28201921"
                           z3="7.56284"
                           zFract="0.34809518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51271"
                           xFract="0.28742467"
                           y3="3.52671"
                           yFract="0.78631341"
                           z3="7.72159"
                           zFract="0.34804384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82345"
                           xFract="0.79193384"
                           y3="1.26577"
                           yFract="0.28221541"
                           z3="7.72142"
                           zFract="0.34802969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1014"
                           xFract="0.78837459"
                           y3="3.52238"
                           yFract="0.785348"
                           z3="7.63797"
                           zFract="0.33663873"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39978"
                           xFract="0.44297284"
                           y3="1.92958"
                           yFract="0.43021814"
                           z3="9.76981"
                           zFract="0.44760982"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09001"
                           xFract="0.78679119"
                           y3="3.51681"
                           yFract="0.78410611"
                           z3="9.57558"
                           zFract="0.42803842"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05733"
                           xFract="0.13757648"
                           y3="0.60179"
                           yFract="0.13417478"
                           z3="5.42224"
                           zFract="0.2516004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37708"
                           xFract="0.14474389"
                           y3="2.83458"
                           yFract="0.63199647"
                           z3="5.48639"
                           zFract="0.24708789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64997"
                           xFract="0.63498861"
                           y3="0.63619"
                           yFract="0.14184459"
                           z3="5.48563"
                           zFract="0.24705067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91085"
                           xFract="0.6348074"
                           y3="2.83267"
                           yFract="0.63157062"
                           z3="5.63642"
                           zFract="0.24685371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21047"
                           xFract="0.28684105"
                           y3="1.26512"
                           yFract="0.28207049"
                           z3="7.56283"
                           zFract="0.34809311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51257"
                           xFract="0.2874387"
                           y3="3.52634"
                           yFract="0.78623091"
                           z3="7.72154"
                           zFract="0.34804251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82304"
                           xFract="0.7918468"
                           y3="1.26584"
                           yFract="0.28223102"
                           z3="7.72137"
                           zFract="0.3480284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10159"
                           xFract="0.78839355"
                           y3="3.52254"
                           yFract="0.78538367"
                           z3="7.63749"
                           zFract="0.33661528"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4002"
                           xFract="0.44300628"
                           y3="1.93001"
                           yFract="0.43031402"
                           z3="9.77067"
                           zFract="0.44764844"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08938"
                           xFract="0.78668494"
                           y3="3.51667"
                           yFract="0.7840749"
                           z3="9.57878"
                           zFract="0.42819135"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05734"
                           xFract="0.13758064"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42218"
                           zFract="0.25159758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37824"
                           xFract="0.14502923"
                           y3="2.83403"
                           yFract="0.63187384"
                           z3="5.48499"
                           zFract="0.24701945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65008"
                           xFract="0.63486771"
                           y3="0.63747"
                           yFract="0.14212998"
                           z3="5.48419"
                           zFract="0.24698032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90975"
                           xFract="0.63466471"
                           y3="2.83204"
                           yFract="0.63143015"
                           z3="5.63456"
                           zFract="0.24677023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21074"
                           xFract="0.28687659"
                           y3="1.26527"
                           yFract="0.28210393"
                           z3="7.56283"
                           zFract="0.34809208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51247"
                           xFract="0.28744713"
                           y3="3.52609"
                           yFract="0.78617517"
                           z3="7.7215"
                           zFract="0.34804133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82277"
                           xFract="0.79178905"
                           y3="1.26589"
                           yFract="0.28224217"
                           z3="7.72133"
                           zFract="0.34802721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10171"
                           xFract="0.78840675"
                           y3="3.52263"
                           yFract="0.78540374"
                           z3="7.63718"
                           zFract="0.33660017"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40046"
                           xFract="0.44302545"
                           y3="1.93029"
                           yFract="0.43037644"
                           z3="9.77123"
                           zFract="0.44767363"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08896"
                           xFract="0.78661374"
                           y3="3.51658"
                           yFract="0.78405483"
                           z3="9.58086"
                           zFract="0.42829078"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651399"
                           y3="3.51196"
                           yFract="0.78302476"
                           z3="9.59203"
                           zFract="0.42883431"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05746"
                           xFract="0.13760384"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42286"
                           zFract="0.25162929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37686"
                           xFract="0.14467359"
                           y3="2.83483"
                           yFract="0.63205221"
                           z3="5.48235"
                           zFract="0.24689762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65012"
                           xFract="0.63502094"
                           y3="0.63616"
                           yFract="0.1418379"
                           z3="5.48132"
                           zFract="0.24684707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91118"
                           xFract="0.63483899"
                           y3="2.83296"
                           yFract="0.63163527"
                           z3="5.63176"
                           zFract="0.24663255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21132"
                           xFract="0.28680991"
                           y3="1.26688"
                           yFract="0.2824629"
                           z3="7.56189"
                           zFract="0.3480434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51231"
                           xFract="0.28751949"
                           y3="3.52516"
                           yFract="0.78596782"
                           z3="7.72036"
                           zFract="0.34798959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82247"
                           xFract="0.79156779"
                           y3="1.26736"
                           yFract="0.28256992"
                           z3="7.71998"
                           zFract="0.34796197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10237"
                           xFract="0.78875092"
                           y3="3.52068"
                           yFract="0.78496896"
                           z3="7.63335"
                           zFract="0.33642094"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40189"
                           xFract="0.44279657"
                           y3="1.93484"
                           yFract="0.43139091"
                           z3="9.77263"
                           zFract="0.44772791"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08624"
                           xFract="0.78652769"
                           y3="3.51262"
                           yFract="0.78317191"
                           z3="9.59044"
                           zFract="0.42875694"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42295"
                           zFract="0.25163351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37668"
                           xFract="0.14462657"
                           y3="2.83494"
                           yFract="0.63207673"
                           z3="5.48199"
                           zFract="0.24688098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504286"
                           y3="0.63598"
                           yFract="0.14179777"
                           z3="5.48093"
                           zFract="0.24682895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91138"
                           xFract="0.63486322"
                           y3="2.83309"
                           yFract="0.63166426"
                           z3="5.63138"
                           zFract="0.24661384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2114"
                           xFract="0.28680095"
                           y3="1.2671"
                           yFract="0.28251195"
                           z3="7.56176"
                           zFract="0.34803667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51229"
                           xFract="0.28753006"
                           y3="3.52503"
                           yFract="0.78593884"
                           z3="7.72021"
                           zFract="0.3479828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82243"
                           xFract="0.79153784"
                           y3="1.26756"
                           yFract="0.28261451"
                           z3="7.71979"
                           zFract="0.34795279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10246"
                           xFract="0.78879831"
                           y3="3.52041"
                           yFract="0.78490876"
                           z3="7.63283"
                           zFract="0.33639661"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40209"
                           xFract="0.44276749"
                           y3="1.93545"
                           yFract="0.43152692"
                           z3="9.77283"
                           zFract="0.44773575"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08587"
                           xFract="0.78651613"
                           y3="3.51208"
                           yFract="0.78305151"
                           z3="9.59174"
                           zFract="0.4288202"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48193"
                           zFract="0.24687824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.6350462"
                           y3="0.63595"
                           yFract="0.14179108"
                           z3="5.48086"
                           zFract="0.2468257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91141"
                           xFract="0.6348668"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.63132"
                           zFract="0.24661089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28680037"
                           y3="1.26714"
                           yFract="0.28252087"
                           z3="7.56174"
                           zFract="0.3480356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51229"
                           xFract="0.28753228"
                           y3="3.52501"
                           yFract="0.78593438"
                           z3="7.72018"
                           zFract="0.34798141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153147"
                           y3="1.2676"
                           yFract="0.28262343"
                           z3="7.71976"
                           zFract="0.34795134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880662"
                           y3="3.52037"
                           yFract="0.78489985"
                           z3="7.63274"
                           zFract="0.33639238"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40212"
                           xFract="0.44276107"
                           y3="1.93556"
                           yFract="0.43155144"
                           z3="9.77286"
                           zFract="0.44773689"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08581"
                           xFract="0.78651452"
                           y3="3.51199"
                           yFract="0.78303145"
                           z3="9.59197"
                           zFract="0.42883137"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.6350462"
                           y3="0.63595"
                           yFract="0.14179108"
                           z3="5.48085"
                           zFract="0.24682523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153147"
                           y3="1.2676"
                           yFract="0.28262343"
                           z3="7.71975"
                           zFract="0.34795087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880773"
                           y3="3.52036"
                           yFract="0.78489762"
                           z3="7.63272"
                           zFract="0.33639145"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44276079"
                           y3="1.93558"
                           yFract="0.4315559"
                           z3="9.77287"
                           zFract="0.4477373"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59202"
                           zFract="0.42883382"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05747"
                           xFract="0.13760577"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42297"
                           zFract="0.25163445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37664"
                           xFract="0.14461662"
                           y3="2.83496"
                           yFract="0.63208119"
                           z3="5.48191"
                           zFract="0.24687729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65013"
                           xFract="0.63504731"
                           y3="0.63594"
                           yFract="0.14178885"
                           z3="5.48084"
                           zFract="0.24682478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91142"
                           xFract="0.63486873"
                           y3="2.83311"
                           yFract="0.63166872"
                           z3="5.6313"
                           zFract="0.24660992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21142"
                           xFract="0.28679926"
                           y3="1.26715"
                           yFract="0.2825231"
                           z3="7.56173"
                           zFract="0.34803511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51228"
                           xFract="0.28753146"
                           y3="3.5250"
                           yFract="0.78593215"
                           z3="7.72017"
                           zFract="0.34798099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82242"
                           xFract="0.79153036"
                           y3="1.26761"
                           yFract="0.28262566"
                           z3="7.71975"
                           zFract="0.34795085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.78880884"
                           y3="3.52035"
                           yFract="0.78489539"
                           z3="7.63272"
                           zFract="0.33639147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40213"
                           xFract="0.44275968"
                           y3="1.93559"
                           yFract="0.43155813"
                           z3="9.77287"
                           zFract="0.44773728"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08579"
                           xFract="0.78651288"
                           y3="3.51197"
                           yFract="0.78302699"
                           z3="9.59203"
                           zFract="0.42883429"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="1.05734"
                           xFract="0.13758064"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.42218"
                           zFract="0.25159758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37824"
                           xFract="0.14502923"
                           y3="2.83403"
                           yFract="0.63187384"
                           z3="5.48499"
                           zFract="0.24701945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65008"
                           xFract="0.63486771"
                           y3="0.63747"
                           yFract="0.14212998"
                           z3="5.48419"
                           zFract="0.24698032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90975"
                           xFract="0.63466471"
                           y3="2.83204"
                           yFract="0.63143015"
                           z3="5.63456"
                           zFract="0.24677023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21074"
                           xFract="0.28687659"
                           y3="1.26527"
                           yFract="0.28210393"
                           z3="7.56283"
                           zFract="0.34809208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51247"
                           xFract="0.28744713"
                           y3="3.52609"
                           yFract="0.78617517"
                           z3="7.7215"
                           zFract="0.34804133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82277"
                           xFract="0.79178905"
                           y3="1.26589"
                           yFract="0.28224217"
                           z3="7.72133"
                           zFract="0.34802721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10171"
                           xFract="0.78840675"
                           y3="3.52263"
                           yFract="0.78540374"
                           z3="7.63718"
                           zFract="0.33660017"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40046"
                           xFract="0.44302545"
                           y3="1.93029"
                           yFract="0.43037644"
                           z3="9.77123"
                           zFract="0.44767363"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08896"
                           xFract="0.78661374"
                           y3="3.51658"
                           yFract="0.78405483"
                           z3="9.58086"
                           zFract="0.42829078"/>
                  </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 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">-0.000 -0.000 -0.000 -0.002 0.000 0.000 0.000 0.000 -0.001 0.001 0.001 0.001 -0.002 -0.002 -0.002 -0.014 0.004 0.377</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.000 -0.000 -0.000 0.000 0.001 -0.001 -0.001 -0.001 -0.000 0.003 0.003 0.003 -0.005 -0.006 -0.006 0.028 0.034 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.000 0.000 0.000 -0.001 -0.005 0.000 0.000 0.000 -0.005 -0.002 -0.002 -0.003 0.015 0.016 0.017 -0.027 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.000 0.000 0.000 -0.003 -0.003 -0.001 -0.000 -0.001 -0.006 0.001 0.001 0.001 0.008 0.009 0.009 -0.013 0.039 0.379</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.360</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.054</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.006</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.420</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.72485095</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.70357469</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-23.71775886</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2383</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2155044E+00</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="1.05734"
                        xFract="0.13758064"
                        y3="0.60177"
                        yFract="0.13417032"
                        z3="5.42218"
                        zFract="0.25159758"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37824"
                        xFract="0.14502923"
                        y3="2.83403"
                        yFract="0.63187384"
                        z3="5.48499"
                        zFract="0.24701945"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65008"
                        xFract="0.63486771"
                        y3="0.63747"
                        yFract="0.14212998"
                        z3="5.48419"
                        zFract="0.24698032"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.90975"
                        xFract="0.63466471"
                        y3="2.83204"
                        yFract="0.63143015"
                        z3="5.63456"
                        zFract="0.24677023"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21074"
                        xFract="0.28687659"
                        y3="1.26527"
                        yFract="0.28210393"
                        z3="7.56283"
                        zFract="0.34809208"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51247"
                        xFract="0.28744713"
                        y3="3.52609"
                        yFract="0.78617517"
                        z3="7.7215"
                        zFract="0.34804133"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82277"
                        xFract="0.79178905"
                        y3="1.26589"
                        yFract="0.28224217"
                        z3="7.72133"
                        zFract="0.34802721"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10171"
                        xFract="0.78840675"
                        y3="3.52263"
                        yFract="0.78540374"
                        z3="7.63718"
                        zFract="0.33660017"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.40046"
                        xFract="0.44302545"
                        y3="1.93029"
                        yFract="0.43037644"
                        z3="9.77123"
                        zFract="0.44767363"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.08896"
                        xFract="0.78661374"
                        y3="3.51658"
                        yFract="0.78405483"
                        z3="9.58086"
                        zFract="0.42829078"/>
               </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 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HBrCu16">
                  <atomArray count="1 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
