<?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">2025-09-02T09:49:17.000</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="1.05759478"
                        xFract="0.13927092"
                        y3="0.58699425"
                        yFract="0.13087593"
                        z3="5.35584436"
                        zFract="0.24849382"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34478457"
                        xFract="0.1363041"
                        y3="2.85435396"
                        yFract="0.63640526"
                        z3="5.53073733"
                        zFract="0.24923901"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64385934"
                        xFract="0.63887824"
                        y3="0.5905309"
                        yFract="0.13166446"
                        z3="5.51043857"
                        zFract="0.24831427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93253393"
                        xFract="0.63661504"
                        y3="2.85413988"
                        yFract="0.63635753"
                        z3="5.6892686"
                        zFract="0.24924707"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21826943"
                        xFract="0.28840371"
                        y3="1.26462659"
                        yFract="0.28196048"
                        z3="7.49006717"
                        zFract="0.34464069"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50262306"
                        xFract="0.28790148"
                        y3="3.50485823"
                        yFract="0.78144135"
                        z3="7.74724441"
                        zFract="0.34931904"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80972623"
                        xFract="0.78943907"
                        y3="1.26434349"
                        yFract="0.28189736"
                        z3="7.64856773"
                        zFract="0.34463672"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08851738"
                        xFract="0.78708936"
                        y3="3.51152702"
                        yFract="0.78292822"
                        z3="7.90724106"
                        zFract="0.34939005"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.91884598"
                        xFract="0.76105091"
                        y3="3.45062456"
                        yFract="0.76934944"
                        z3="10.55401607"
                        zFract="0.47477571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.50972621"
                        xFract="0.4492615"
                        y3="2.06434349"
                        yFract="0.46026494"
                        z3="8.64856778"
                        zFract="0.39420139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.50972622"
                        xFract="0.96713464"
                        y3="4.36434348"
                        yFract="0.97307173"
                        z3="8.74856783"
                        zFract="0.38353305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.20972621"
                        xFract="0.9823562"
                        y3="1.96434348"
                        yFract="0.43796899"
                        z3="8.84856764"
                        zFract="0.39600743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3BrCu16">
                  <atomArray count="3 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="1.05759478"
                        xFract="0.13927092"
                        y3="0.58699425"
                        yFract="0.13087593"
                        z3="5.35584436"
                        zFract="0.24849382"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34478457"
                        xFract="0.1363041"
                        y3="2.85435396"
                        yFract="0.63640526"
                        z3="5.53073733"
                        zFract="0.24923901"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64385934"
                        xFract="0.63887824"
                        y3="0.5905309"
                        yFract="0.13166446"
                        z3="5.51043857"
                        zFract="0.24831427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93253393"
                        xFract="0.63661504"
                        y3="2.85413988"
                        yFract="0.63635753"
                        z3="5.6892686"
                        zFract="0.24924707"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21826943"
                        xFract="0.28840371"
                        y3="1.26462659"
                        yFract="0.28196048"
                        z3="7.49006717"
                        zFract="0.34464069"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50262306"
                        xFract="0.28790148"
                        y3="3.50485823"
                        yFract="0.78144135"
                        z3="7.74724441"
                        zFract="0.34931904"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80972623"
                        xFract="0.78943907"
                        y3="1.26434349"
                        yFract="0.28189736"
                        z3="7.64856773"
                        zFract="0.34463672"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08851738"
                        xFract="0.78708936"
                        y3="3.51152702"
                        yFract="0.78292822"
                        z3="7.90724106"
                        zFract="0.34939005"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.91884598"
                        xFract="0.76105091"
                        y3="3.45062456"
                        yFract="0.76934944"
                        z3="10.55401607"
                        zFract="0.47477571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.50972623"
                        xFract="0.44926151"
                        y3="2.06434349"
                        yFract="0.46026494"
                        z3="8.64856774"
                        zFract="0.39420139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.50972623"
                        xFract="0.96713464"
                        y3="4.36434349"
                        yFract="0.97307173"
                        z3="8.74856772"
                        zFract="0.38353305"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.20972623"
                        xFract="0.9823562"
                        y3="1.96434349"
                        yFract="0.43796899"
                        z3="8.84856774"
                        zFract="0.39600744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3BrCu16">
                  <atomArray count="3 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">186.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE 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 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
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                           id="a2"
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                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           id="a3"
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                           y3="1.51089"
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
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                           id="a5"
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                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
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                           id="a6"
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                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05759"
                           xFract="0.13927047"
                           y3="0.58699"
                           yFract="0.13087498"
                           z3="5.35584"
                           zFract="0.24849364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34478"
                           xFract="0.13630366"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.53074"
                           zFract="0.24923916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64386"
                           xFract="0.63887847"
                           y3="0.59053"
                           yFract="0.13166426"
                           z3="5.51044"
                           zFract="0.24831434"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93253"
                           xFract="0.63661427"
                           y3="2.85414"
                           yFract="0.63635756"
                           z3="5.68927"
                           zFract="0.24924715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21827"
                           xFract="0.28840344"
                           y3="1.26463"
                           yFract="0.28196124"
                           z3="7.49007"
                           zFract="0.34464082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50262"
                           xFract="0.28790069"
                           y3="3.50486"
                           yFract="0.78144175"
                           z3="7.74724"
                           zFract="0.34931884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80973"
                           xFract="0.78944019"
                           y3="1.26434"
                           yFract="0.28189658"
                           z3="7.64857"
                           zFract="0.34463682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08852"
                           xFract="0.78708954"
                           y3="3.51153"
                           yFract="0.78292888"
                           z3="7.90724"
                           zFract="0.34938999"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91885"
                           xFract="0.76105219"
                           y3="3.45062"
                           yFract="0.76934842"
                           z3="10.55402"
                           zFract="0.47477589"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50973"
                           xFract="0.44926262"
                           y3="2.06434"
                           yFract="0.46026416"
                           z3="8.64857"
                           zFract="0.39420149"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50973"
                           xFract="0.96713576"
                           y3="4.36434"
                           yFract="0.97307095"
                           z3="8.74857"
                           zFract="0.38353315"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20973"
                           xFract="0.98235732"
                           y3="1.96434"
                           yFract="0.43796821"
                           z3="8.84857"
                           zFract="0.39600754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.05852"
                           xFract="0.13941584"
                           y3="0.5873"
                           yFract="0.1309441"
                           z3="5.35462"
                           zFract="0.24843291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34434"
                           xFract="0.13624192"
                           y3="2.85414"
                           yFract="0.63635756"
                           z3="5.52684"
                           zFract="0.24905689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64313"
                           xFract="0.63881175"
                           y3="0.58986"
                           yFract="0.13151488"
                           z3="5.50864"
                           zFract="0.24823269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93329"
                           xFract="0.63667013"
                           y3="2.85496"
                           yFract="0.63654038"
                           z3="5.68786"
                           zFract="0.2491771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21951"
                           xFract="0.28850434"
                           y3="1.26588"
                           yFract="0.28223994"
                           z3="7.49649"
                           zFract="0.34493785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50798"
                           xFract="0.28922348"
                           y3="3.50228"
                           yFract="0.78086651"
                           z3="7.74627"
                           zFract="0.34926195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81091"
                           xFract="0.78893197"
                           y3="1.27097"
                           yFract="0.2833748"
                           z3="7.65399"
                           zFract="0.34487789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08824"
                           xFract="0.78718534"
                           y3="3.51018"
                           yFract="0.78262789"
                           z3="7.91336"
                           zFract="0.34968161"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91604"
                           xFract="0.76049894"
                           y3="3.45071"
                           yFract="0.76936849"
                           z3="10.5521"
                           zFract="0.47469332"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50936"
                           xFract="0.44944764"
                           y3="2.06203"
                           yFract="0.45974913"
                           z3="8.64349"
                           zFract="0.3939669"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50704"
                           xFract="0.96681673"
                           y3="4.36253"
                           yFract="0.9726674"
                           z3="8.75224"
                           zFract="0.38371697"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2077"
                           xFract="0.98195264"
                           y3="1.96445"
                           yFract="0.43799274"
                           z3="8.84415"
                           zFract="0.39580481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.0613"
                           xFract="0.13984889"
                           y3="0.58824"
                           yFract="0.13115368"
                           z3="5.35094"
                           zFract="0.24824981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34301"
                           xFract="0.13605698"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.51516"
                           zFract="0.24851111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64094"
                           xFract="0.63861159"
                           y3="0.58785"
                           yFract="0.13106673"
                           z3="5.50326"
                           zFract="0.2479887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93555"
                           xFract="0.63683273"
                           y3="2.85743"
                           yFract="0.63709109"
                           z3="5.68363"
                           zFract="0.24896701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22322"
                           xFract="0.28880289"
                           y3="1.26965"
                           yFract="0.2830805"
                           z3="7.51578"
                           zFract="0.34583036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52404"
                           xFract="0.29318685"
                           y3="3.49455"
                           yFract="0.77914303"
                           z3="7.74333"
                           zFract="0.34908989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81445"
                           xFract="0.78741066"
                           y3="1.29083"
                           yFract="0.28780278"
                           z3="7.67027"
                           zFract="0.34560211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08739"
                           xFract="0.7874697"
                           y3="3.50614"
                           yFract="0.78172713"
                           z3="7.93174"
                           zFract="0.35055741"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90762"
                           xFract="0.75884113"
                           y3="3.45098"
                           yFract="0.76942869"
                           z3="10.54637"
                           zFract="0.474447"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50828"
                           xFract="0.45000851"
                           y3="2.0551"
                           yFract="0.45820402"
                           z3="8.62824"
                           zFract="0.39326255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49899"
                           xFract="0.96586572"
                           y3="4.35708"
                           yFract="0.97145227"
                           z3="8.76325"
                           zFract="0.38426842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2016"
                           xFract="0.98073891"
                           y3="1.96476"
                           yFract="0.43806186"
                           z3="8.83088"
                           zFract="0.39519622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06685"
                           xFract="0.14071529"
                           y3="0.5901"
                           yFract="0.13156839"
                           z3="5.34358"
                           zFract="0.24788367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34036"
                           xFract="0.13569015"
                           y3="2.85218"
                           yFract="0.63592056"
                           z3="5.49179"
                           zFract="0.24741906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63656"
                           xFract="0.63821239"
                           y3="0.58382"
                           yFract="0.1301682"
                           z3="5.49249"
                           zFract="0.24750027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94007"
                           xFract="0.63715793"
                           y3="2.86237"
                           yFract="0.63819251"
                           z3="5.67517"
                           zFract="0.24854684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23064"
                           xFract="0.2894022"
                           y3="1.27717"
                           yFract="0.28475715"
                           z3="7.55434"
                           zFract="0.34761448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55617"
                           xFract="0.30111443"
                           y3="3.4791"
                           yFract="0.77569831"
                           z3="7.73746"
                           zFract="0.34874622"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82154"
                           xFract="0.78436775"
                           y3="1.33057"
                           yFract="0.29666319"
                           z3="7.70282"
                           zFract="0.34705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08571"
                           xFract="0.78804118"
                           y3="3.49807"
                           yFract="0.77992785"
                           z3="7.96848"
                           zFract="0.35230802"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89077"
                           xFract="0.75552467"
                           y3="3.45151"
                           yFract="0.76954686"
                           z3="10.5349"
                           zFract="0.47395393"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50611"
                           xFract="0.45112942"
                           y3="2.04123"
                           yFract="0.45511157"
                           z3="8.59774"
                           zFract="0.39185392"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48288"
                           xFract="0.96396287"
                           y3="4.34617"
                           yFract="0.96901978"
                           z3="8.78527"
                           zFract="0.38537136"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.18942"
                           xFract="0.97831419"
                           y3="1.96539"
                           yFract="0.43820232"
                           z3="8.80434"
                           zFract="0.39397896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06797"
                           xFract="0.14089073"
                           y3="0.59047"
                           yFract="0.13165088"
                           z3="5.34209"
                           zFract="0.24780957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33982"
                           xFract="0.13561463"
                           y3="2.85192"
                           yFract="0.63586259"
                           z3="5.48706"
                           zFract="0.24719803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63567"
                           xFract="0.6381314"
                           y3="0.5830"
                           yFract="0.12998537"
                           z3="5.49031"
                           zFract="0.24740142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94098"
                           xFract="0.6372239"
                           y3="2.86336"
                           yFract="0.63841324"
                           z3="5.67346"
                           zFract="0.24846193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23214"
                           xFract="0.28952227"
                           y3="1.2787"
                           yFract="0.28509828"
                           z3="7.56214"
                           zFract="0.34797537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56266"
                           xFract="0.30271676"
                           y3="3.47597"
                           yFract="0.77500045"
                           z3="7.73627"
                           zFract="0.34867661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82298"
                           xFract="0.78375432"
                           y3="1.3386"
                           yFract="0.29845355"
                           z3="7.7094"
                           zFract="0.34734268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08537"
                           xFract="0.78815648"
                           y3="3.49644"
                           yFract="0.77956443"
                           z3="7.97591"
                           zFract="0.35266204"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.88737"
                           xFract="0.75485624"
                           y3="3.45161"
                           yFract="0.76956915"
                           z3="10.53258"
                           zFract="0.47385419"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50567"
                           xFract="0.45135533"
                           y3="2.03843"
                           yFract="0.45448728"
                           z3="8.59158"
                           zFract="0.39156942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47962"
                           xFract="0.96357696"
                           y3="4.34397"
                           yFract="0.96852927"
                           z3="8.78972"
                           zFract="0.38559426"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.18695"
                           xFract="0.97782223"
                           y3="1.96552"
                           yFract="0.43823131"
                           z3="8.79898"
                           zFract="0.39373315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06852"
                           xFract="0.14077605"
                           y3="0.59246"
                           yFract="0.13209457"
                           z3="5.3452"
                           zFract="0.24795129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33883"
                           xFract="0.13556206"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.48193"
                           zFract="0.2469611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63579"
                           xFract="0.63817459"
                           y3="0.58282"
                           yFract="0.12994524"
                           z3="5.4940"
                           zFract="0.24757536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9441"
                           xFract="0.63774046"
                           y3="2.86414"
                           yFract="0.63858715"
                           z3="5.66998"
                           zFract="0.24828755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23952"
                           xFract="0.29124335"
                           y3="1.27605"
                           yFract="0.28450744"
                           z3="7.57301"
                           zFract="0.34847101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56458"
                           xFract="0.30168968"
                           y3="3.48856"
                           yFract="0.77780751"
                           z3="7.73254"
                           zFract="0.34847418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83425"
                           xFract="0.78640515"
                           y3="1.33435"
                           yFract="0.29750598"
                           z3="7.72428"
                           zFract="0.34801884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0946"
                           xFract="0.78899799"
                           y3="3.50493"
                           yFract="0.78145735"
                           z3="7.99362"
                           zFract="0.35345625"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87194"
                           xFract="0.75137117"
                           y3="3.45613"
                           yFract="0.77057693"
                           z3="10.53212"
                           zFract="0.47386947"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50111"
                           xFract="0.45151884"
                           y3="2.02902"
                           yFract="0.45238923"
                           z3="8.58028"
                           zFract="0.39106551"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47712"
                           xFract="0.9636856"
                           y3="4.33864"
                           yFract="0.9673409"
                           z3="8.79151"
                           zFract="0.38569477"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17667"
                           xFract="0.97631348"
                           y3="1.96121"
                           yFract="0.43727035"
                           z3="8.78462"
                           zFract="0.39309294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.07016"
                           xFract="0.14043117"
                           y3="0.59842"
                           yFract="0.13342341"
                           z3="5.35455"
                           zFract="0.24837745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33585"
                           xFract="0.13540131"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.46654"
                           zFract="0.24625031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63616"
                           xFract="0.63830721"
                           y3="0.58227"
                           yFract="0.12982261"
                           z3="5.50505"
                           zFract="0.24809621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95346"
                           xFract="0.63929014"
                           y3="2.86648"
                           yFract="0.63910888"
                           z3="5.65955"
                           zFract="0.24776486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26166"
                           xFract="0.2964066"
                           y3="1.2681"
                           yFract="0.28273491"
                           z3="7.60562"
                           zFract="0.34995795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57034"
                           xFract="0.29860732"
                           y3="3.52634"
                           yFract="0.78623091"
                           z3="7.72136"
                           zFract="0.34786733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86806"
                           xFract="0.79435543"
                           y3="1.32162"
                           yFract="0.2946677"
                           z3="7.7689"
                           zFract="0.35004636"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12231"
                           xFract="0.79152638"
                           y3="3.5304"
                           yFract="0.78713613"
                           z3="8.04676"
                           zFract="0.35583928"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82564"
                           xFract="0.74091514"
                           y3="3.46968"
                           yFract="0.77359803"
                           z3="10.53071"
                           zFract="0.47391396"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48743"
                           xFract="0.45200717"
                           y3="2.00081"
                           yFract="0.44609955"
                           z3="8.54638"
                           zFract="0.38955372"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46961"
                           xFract="0.96400847"
                           y3="4.32266"
                           yFract="0.963778"
                           z3="8.79689"
                           zFract="0.38599679"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14581"
                           xFract="0.97178449"
                           y3="1.94827"
                           yFract="0.43438526"
                           z3="8.74156"
                           zFract="0.39117334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.07054"
                           xFract="0.14035026"
                           y3="0.59981"
                           yFract="0.13373332"
                           z3="5.35672"
                           zFract="0.24847635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33516"
                           xFract="0.13536454"
                           y3="2.84606"
                           yFract="0.63455604"
                           z3="5.46297"
                           zFract="0.24608543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63625"
                           xFract="0.63833905"
                           y3="0.58214"
                           yFract="0.12979363"
                           z3="5.50762"
                           zFract="0.24821735"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95564"
                           xFract="0.63965162"
                           y3="2.86702"
                           yFract="0.63922927"
                           z3="5.65713"
                           zFract="0.24764356"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2668"
                           xFract="0.29760578"
                           y3="1.26625"
                           yFract="0.28232244"
                           z3="7.6132"
                           zFract="0.35030361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57168"
                           xFract="0.29789125"
                           y3="3.53512"
                           yFract="0.7881885"
                           z3="7.71876"
                           zFract="0.34772621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87592"
                           xFract="0.79620374"
                           y3="1.31866"
                           yFract="0.29400774"
                           z3="7.77926"
                           zFract="0.35051709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12874"
                           xFract="0.79211311"
                           y3="3.53631"
                           yFract="0.78845382"
                           z3="8.05911"
                           zFract="0.35639316"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.81489"
                           xFract="0.73848812"
                           y3="3.47282"
                           yFract="0.77429812"
                           z3="10.53038"
                           zFract="0.47392418"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48425"
                           xFract="0.45212095"
                           y3="1.99425"
                           yFract="0.44463693"
                           z3="8.5385"
                           zFract="0.38920232"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.46786"
                           xFract="0.96408329"
                           y3="4.31894"
                           yFract="0.96294859"
                           z3="8.79814"
                           zFract="0.38606699"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13865"
                           xFract="0.97073344"
                           y3="1.94527"
                           yFract="0.43371638"
                           z3="8.73156"
                           zFract="0.39072751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06989"
                           xFract="0.13996249"
                           y3="0.60217"
                           yFract="0.13425951"
                           z3="5.36255"
                           zFract="0.24874917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33767"
                           xFract="0.1358509"
                           y3="2.84605"
                           yFract="0.63455381"
                           z3="5.47361"
                           zFract="0.24657988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64095"
                           xFract="0.63899447"
                           y3="0.58442"
                           yFract="0.13030198"
                           z3="5.52203"
                           zFract="0.2488794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9558"
                           xFract="0.63999908"
                           y3="2.86417"
                           yFract="0.63859384"
                           z3="5.66557"
                           zFract="0.2480458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27757"
                           xFract="0.30017216"
                           y3="1.26189"
                           yFract="0.28135033"
                           z3="7.60735"
                           zFract="0.35000399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57738"
                           xFract="0.29872668"
                           y3="3.53752"
                           yFract="0.7887236"
                           z3="7.71451"
                           zFract="0.34750537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87985"
                           xFract="0.79728893"
                           y3="1.31573"
                           yFract="0.29335447"
                           z3="7.77609"
                           zFract="0.35036118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13322"
                           xFract="0.79217624"
                           y3="3.54354"
                           yFract="0.79006582"
                           z3="8.06568"
                           zFract="0.35667793"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.78498"
                           xFract="0.73104305"
                           y3="3.48779"
                           yFract="0.77763583"
                           z3="10.54189"
                           zFract="0.47452817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48202"
                           xFract="0.45151212"
                           y3="1.99585"
                           yFract="0.44499367"
                           z3="8.53053"
                           zFract="0.3888303"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47542"
                           xFract="0.96645446"
                           y3="4.31075"
                           yFract="0.96112256"
                           z3="8.80412"
                           zFract="0.38634081"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13091"
                           xFract="0.97048542"
                           y3="1.93403"
                           yFract="0.43121031"
                           z3="8.72016"
                           zFract="0.39023111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06871"
                           xFract="0.13926346"
                           y3="0.60641"
                           yFract="0.13520486"
                           z3="5.37305"
                           zFract="0.24924056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3422"
                           xFract="0.13672668"
                           y3="2.84605"
                           yFract="0.63455381"
                           z3="5.49275"
                           zFract="0.24746925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64941"
                           xFract="0.64017579"
                           y3="0.58851"
                           yFract="0.13121388"
                           z3="5.54797"
                           zFract="0.25007122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9561"
                           xFract="0.64062572"
                           y3="2.85905"
                           yFract="0.63745229"
                           z3="5.68074"
                           zFract="0.24876875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29695"
                           xFract="0.30478961"
                           y3="1.25405"
                           yFract="0.27960233"
                           z3="7.59684"
                           zFract="0.34946562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58765"
                           xFract="0.30023238"
                           y3="3.54184"
                           yFract="0.78968679"
                           z3="7.70686"
                           zFract="0.34710782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88693"
                           xFract="0.799243"
                           y3="1.31046"
                           yFract="0.29217947"
                           z3="7.77038"
                           zFract="0.35008033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14128"
                           xFract="0.79228956"
                           y3="3.55655"
                           yFract="0.79296652"
                           z3="8.07752"
                           zFract="0.35719119"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.73117"
                           xFract="0.71764911"
                           y3="3.51472"
                           yFract="0.78364013"
                           z3="10.56259"
                           zFract="0.47561446"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47801"
                           xFract="0.4504159"
                           y3="1.99874"
                           yFract="0.44563802"
                           z3="8.51619"
                           zFract="0.38816091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48902"
                           xFract="0.97072191"
                           y3="4.2960"
                           yFract="0.9578339"
                           z3="8.81488"
                           zFract="0.38683353"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11701"
                           xFract="0.9700416"
                           y3="1.91383"
                           yFract="0.42670653"
                           z3="8.69966"
                           zFract="0.38933839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06635"
                           xFract="0.13786317"
                           y3="0.61491"
                           yFract="0.13710001"
                           z3="5.39404"
                           zFract="0.25022284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35126"
                           xFract="0.13847825"
                           y3="2.84605"
                           yFract="0.63455381"
                           z3="5.53103"
                           zFract="0.24924799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66633"
                           xFract="0.64253843"
                           y3="0.59669"
                           yFract="0.13303769"
                           z3="5.59985"
                           zFract="0.25245486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9567"
                           xFract="0.64187788"
                           y3="2.84882"
                           yFract="0.63517141"
                           z3="5.7111"
                           zFract="0.25021557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33571"
                           xFract="0.31402339"
                           y3="1.23838"
                           yFract="0.27610855"
                           z3="7.57582"
                           zFract="0.34838886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60819"
                           xFract="0.30324489"
                           y3="3.55047"
                           yFract="0.79161093"
                           z3="7.69156"
                           zFract="0.34631275"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9011"
                           xFract="0.80315418"
                           y3="1.29991"
                           yFract="0.28982725"
                           z3="7.75896"
                           zFract="0.34951861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1574"
                           xFract="0.79251729"
                           y3="3.58256"
                           yFract="0.7987657"
                           z3="8.10118"
                           zFract="0.3582168"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.62355"
                           xFract="0.69086122"
                           y3="3.56858"
                           yFract="0.79564872"
                           z3="10.6040"
                           zFract="0.47778751"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.46999"
                           xFract="0.44822458"
                           y3="2.00451"
                           yFract="0.4469245"
                           z3="8.4875"
                           zFract="0.3868217"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51622"
                           xFract="0.97925679"
                           y3="4.2665"
                           yFract="0.9512566"
                           z3="8.8364"
                           zFract="0.38781897"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08919"
                           xFract="0.96915232"
                           y3="1.87341"
                           yFract="0.41769451"
                           z3="8.65866"
                           zFract="0.38755304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.06813"
                           xFract="0.13891921"
                           y3="0.6085"
                           yFract="0.13567084"
                           z3="5.37822"
                           zFract="0.24948251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34443"
                           xFract="0.13715781"
                           y3="2.84605"
                           yFract="0.63455381"
                           z3="5.50218"
                           zFract="0.24790744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65358"
                           xFract="0.64075874"
                           y3="0.59052"
                           yFract="0.13166203"
                           z3="5.56075"
                           zFract="0.2506584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95625"
                           xFract="0.64093459"
                           y3="2.85653"
                           yFract="0.63689043"
                           z3="5.68822"
                           zFract="0.2491252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3065"
                           xFract="0.30706349"
                           y3="1.2502"
                           yFract="0.27874394"
                           z3="7.59167"
                           zFract="0.34920073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59271"
                           xFract="0.30097517"
                           y3="3.54396"
                           yFract="0.79015946"
                           z3="7.70309"
                           zFract="0.34691193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89042"
                           xFract="0.80020648"
                           y3="1.30786"
                           yFract="0.29159978"
                           z3="7.76757"
                           zFract="0.34994211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14525"
                           xFract="0.79234627"
                           y3="3.56295"
                           yFract="0.79439346"
                           z3="8.08334"
                           zFract="0.35744346"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.70467"
                           xFract="0.7110532"
                           y3="3.52798"
                           yFract="0.78659657"
                           z3="10.57279"
                           zFract="0.47614971"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47603"
                           xFract="0.4498754"
                           y3="2.00016"
                           yFract="0.44595462"
                           z3="8.50912"
                           zFract="0.38783091"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49572"
                           xFract="0.97282463"
                           y3="4.28873"
                           yFract="0.95621299"
                           z3="8.82018"
                           zFract="0.38707623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11016"
                           xFract="0.96982348"
                           y3="1.90387"
                           yFract="0.42448586"
                           z3="8.68956"
                           zFract="0.38889858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.07415"
                           xFract="0.14002085"
                           y3="0.60906"
                           yFract="0.1357957"
                           z3="5.37407"
                           zFract="0.24926853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34773"
                           xFract="0.13748371"
                           y3="2.84886"
                           yFract="0.63518033"
                           z3="5.51301"
                           zFract="0.24840385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65926"
                           xFract="0.64214561"
                           y3="0.58792"
                           yFract="0.13108233"
                           z3="5.56539"
                           zFract="0.25086513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96023"
                           xFract="0.64146748"
                           y3="2.85866"
                           yFract="0.63736533"
                           z3="5.6944"
                           zFract="0.24940155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30113"
                           xFract="0.30553664"
                           y3="1.2546"
                           yFract="0.27972496"
                           z3="7.58481"
                           zFract="0.34888543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60077"
                           xFract="0.30360183"
                           y3="3.53434"
                           yFract="0.78801459"
                           z3="7.70814"
                           zFract="0.34714284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88547"
                           xFract="0.79987367"
                           y3="1.30224"
                           yFract="0.29034675"
                           z3="7.75932"
                           zFract="0.34957679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14652"
                           xFract="0.79411446"
                           y3="3.54924"
                           yFract="0.79133669"
                           z3="8.09968"
                           zFract="0.35823312"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.65867"
                           xFract="0.69902256"
                           y3="3.55623"
                           yFract="0.79289517"
                           z3="10.57354"
                           zFract="0.47627062"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4808"
                           xFract="0.44947817"
                           y3="2.01204"
                           yFract="0.44860338"
                           z3="8.50474"
                           zFract="0.38759079"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51059"
                           xFract="0.97644799"
                           y3="4.28199"
                           yFract="0.95471024"
                           z3="8.83231"
                           zFract="0.38761651"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11753"
                           xFract="0.97227786"
                           y3="1.8946"
                           yFract="0.42241902"
                           z3="8.68087"
                           zFract="0.38848307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.08459"
                           xFract="0.1419337"
                           y3="0.61001"
                           yFract="0.13600751"
                           z3="5.36689"
                           zFract="0.24889828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35343"
                           xFract="0.13804592"
                           y3="2.85372"
                           yFract="0.63626391"
                           z3="5.53178"
                           zFract="0.24926428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66911"
                           xFract="0.64455079"
                           y3="0.58341"
                           yFract="0.13007679"
                           z3="5.57342"
                           zFract="0.25122285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96712"
                           xFract="0.64239081"
                           y3="2.86234"
                           yFract="0.63818582"
                           z3="5.70512"
                           zFract="0.24988096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29183"
                           xFract="0.30289017"
                           y3="1.26224"
                           yFract="0.28142837"
                           z3="7.57292"
                           zFract="0.34833889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61474"
                           xFract="0.30815515"
                           y3="3.51766"
                           yFract="0.78429563"
                           z3="7.71689"
                           zFract="0.34754295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87689"
                           xFract="0.79929665"
                           y3="1.2925"
                           yFract="0.28817512"
                           z3="7.74503"
                           zFract="0.34894405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14873"
                           xFract="0.79717945"
                           y3="3.52549"
                           yFract="0.7860414"
                           z3="8.12799"
                           zFract="0.35960121"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.57897"
                           xFract="0.67817773"
                           y3="3.60518"
                           yFract="0.80380904"
                           z3="10.57484"
                           zFract="0.47648014"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48907"
                           xFract="0.44879023"
                           y3="2.03263"
                           yFract="0.45319412"
                           z3="8.49714"
                           zFract="0.3871742"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.53636"
                           xFract="0.98272729"
                           y3="4.27031"
                           yFract="0.95210608"
                           z3="8.85334"
                           zFract="0.38855321"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1303"
                           xFract="0.97653144"
                           y3="1.87853"
                           yFract="0.41883606"
                           z3="8.66582"
                           zFract="0.38776346"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.10547"
                           xFract="0.14575717"
                           y3="0.61193"
                           yFract="0.13643559"
                           z3="5.35252"
                           zFract="0.24815729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36485"
                           xFract="0.13917533"
                           y3="2.86343"
                           yFract="0.63842885"
                           z3="5.56932"
                           zFract="0.25098511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6888"
                           xFract="0.64935811"
                           y3="0.5744"
                           yFract="0.12806792"
                           z3="5.5895"
                           zFract="0.25193925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9809"
                           xFract="0.64423636"
                           y3="2.86971"
                           yFract="0.63982903"
                           z3="5.72655"
                           zFract="0.25083931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27324"
                           xFract="0.29760026"
                           y3="1.27751"
                           yFract="0.28483296"
                           z3="7.54915"
                           zFract="0.34724629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64267"
                           xFract="0.31726098"
                           y3="3.48429"
                           yFract="0.77685547"
                           z3="7.73439"
                           zFract="0.3483432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85974"
                           xFract="0.79814455"
                           y3="1.27302"
                           yFract="0.28383187"
                           z3="7.71646"
                           zFract="0.34767901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15315"
                           xFract="0.80331164"
                           y3="3.47797"
                           yFract="0.77544636"
                           z3="8.18461"
                           zFract="0.36233743"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.41958"
                           xFract="0.63649113"
                           y3="3.70307"
                           yFract="0.82563454"
                           z3="10.57743"
                           zFract="0.47689869"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5056"
                           xFract="0.44741352"
                           y3="2.0738"
                           yFract="0.46237336"
                           z3="8.48194"
                           zFract="0.38634107"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.58791"
                           xFract="0.99528893"
                           y3="4.24694"
                           yFract="0.94689551"
                           z3="8.8954"
                           zFract="0.3904266"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15585"
                           xFract="0.98504054"
                           y3="1.84639"
                           yFract="0.41167014"
                           z3="8.63572"
                           zFract="0.38632421"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.09331"
                           xFract="0.14353068"
                           y3="0.61081"
                           yFract="0.13618588"
                           z3="5.36089"
                           zFract="0.24858889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3582"
                           xFract="0.1385183"
                           y3="2.85777"
                           yFract="0.6371669"
                           z3="5.54746"
                           zFract="0.24998306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67733"
                           xFract="0.64655755"
                           y3="0.57965"
                           yFract="0.12923846"
                           z3="5.58013"
                           zFract="0.25152178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97287"
                           xFract="0.64316038"
                           y3="2.86542"
                           yFract="0.63887254"
                           z3="5.71407"
                           zFract="0.25028122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28407"
                           xFract="0.30068247"
                           y3="1.26861"
                           yFract="0.28284862"
                           z3="7.5630"
                           zFract="0.34788292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6264"
                           xFract="0.31195646"
                           y3="3.50373"
                           yFract="0.7811898"
                           z3="7.7242"
                           zFract="0.34787723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86973"
                           xFract="0.79881535"
                           y3="1.28437"
                           yFract="0.28636246"
                           z3="7.7331"
                           zFract="0.34841579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15058"
                           xFract="0.79974169"
                           y3="3.50564"
                           yFract="0.78161565"
                           z3="8.15164"
                           zFract="0.36074411"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.51241"
                           xFract="0.66076953"
                           y3="3.64606"
                           yFract="0.81292362"
                           z3="10.57592"
                           zFract="0.47665485"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49597"
                           xFract="0.44821504"
                           y3="2.04982"
                           yFract="0.45702679"
                           z3="8.49079"
                           zFract="0.38682618"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.55789"
                           xFract="0.98797363"
                           y3="4.26055"
                           yFract="0.94992999"
                           z3="8.8709"
                           zFract="0.38933533"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14097"
                           xFract="0.98008472"
                           y3="1.86511"
                           yFract="0.41584395"
                           z3="8.65325"
                           zFract="0.38716241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.0997"
                           xFract="0.14488933"
                           y3="0.6097"
                           yFract="0.13593839"
                           z3="5.35527"
                           zFract="0.24830732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36206"
                           xFract="0.13893914"
                           y3="2.8607"
                           yFract="0.63782017"
                           z3="5.5488"
                           zFract="0.25003021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67994"
                           xFract="0.64736867"
                           y3="0.57689"
                           yFract="0.12862309"
                           z3="5.57608"
                           zFract="0.25132791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97862"
                           xFract="0.64402324"
                           y3="2.86766"
                           yFract="0.63937197"
                           z3="5.71283"
                           zFract="0.25020242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28687"
                           xFract="0.30165138"
                           y3="1.26476"
                           yFract="0.28199023"
                           z3="7.56029"
                           zFract="0.3477535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62898"
                           xFract="0.31204988"
                           y3="3.50738"
                           yFract="0.7820036"
                           z3="7.73124"
                           zFract="0.34819562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86744"
                           xFract="0.80003301"
                           y3="1.26942"
                           yFract="0.28302922"
                           z3="7.73216"
                           zFract="0.34840305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15504"
                           xFract="0.80123366"
                           y3="3.49997"
                           yFract="0.78035147"
                           z3="8.17259"
                           zFract="0.36172849"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.46776"
                           xFract="0.64887993"
                           y3="3.67539"
                           yFract="0.81946302"
                           z3="10.56423"
                           zFract="0.47618352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49883"
                           xFract="0.4485847"
                           y3="2.05147"
                           yFract="0.45739467"
                           z3="8.49108"
                           zFract="0.38682885"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.56723"
                           xFract="0.9900381"
                           y3="4.25822"
                           yFract="0.9494105"
                           z3="8.87778"
                           zFract="0.38963666"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14475"
                           xFract="0.98152408"
                           y3="1.85873"
                           yFract="0.41442146"
                           z3="8.65238"
                           zFract="0.38712114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.11889"
                           xFract="0.14896915"
                           y3="0.60637"
                           yFract="0.13519594"
                           z3="5.33843"
                           zFract="0.24746351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37363"
                           xFract="0.14019972"
                           y3="2.86949"
                           yFract="0.63977998"
                           z3="5.55284"
                           zFract="0.25017263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68775"
                           xFract="0.64979817"
                           y3="0.56861"
                           yFract="0.12677699"
                           z3="5.56393"
                           zFract="0.25074633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99587"
                           xFract="0.64661405"
                           y3="2.87436"
                           yFract="0.6408658"
                           z3="5.70913"
                           zFract="0.249967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29526"
                           xFract="0.3045584"
                           y3="1.25319"
                           yFract="0.27941058"
                           z3="7.55218"
                           zFract="0.34736623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63671"
                           xFract="0.31232818"
                           y3="3.51833"
                           yFract="0.78444501"
                           z3="7.75236"
                           zFract="0.34915083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86058"
                           xFract="0.8036868"
                           y3="1.22458"
                           yFract="0.27303171"
                           z3="7.72932"
                           zFract="0.34836383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16842"
                           xFract="0.8057118"
                           y3="3.48294"
                           yFract="0.77655447"
                           z3="8.23545"
                           zFract="0.36468215"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.3338"
                           xFract="0.61320809"
                           y3="3.76339"
                           yFract="0.83908346"
                           z3="10.52917"
                           zFract="0.47477003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5074"
                           xFract="0.44969067"
                           y3="2.05643"
                           yFract="0.45850055"
                           z3="8.49195"
                           zFract="0.38683685"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.59527"
                           xFract="0.99623648"
                           y3="4.25122"
                           yFract="0.94784978"
                           z3="8.89841"
                           zFract="0.39054014"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1561"
                           xFract="0.9858452"
                           y3="1.83958"
                           yFract="0.41015179"
                           z3="8.64978"
                           zFract="0.38699778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.15727"
                           xFract="0.1571288"
                           y3="0.59971"
                           yFract="0.13371103"
                           z3="5.30475"
                           zFract="0.24577589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39678"
                           xFract="0.14272281"
                           y3="2.88707"
                           yFract="0.64369961"
                           z3="5.5609"
                           zFract="0.25045649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70338"
                           xFract="0.65465798"
                           y3="0.55206"
                           yFract="0.12308701"
                           z3="5.53963"
                           zFract="0.24958314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.03037"
                           xFract="0.65179567"
                           y3="2.88776"
                           yFract="0.64385345"
                           z3="5.70172"
                           zFract="0.24949569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31205"
                           xFract="0.31037437"
                           y3="1.23005"
                           yFract="0.2742513"
                           z3="7.53595"
                           zFract="0.34659119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65217"
                           xFract="0.31288478"
                           y3="3.54023"
                           yFract="0.78932782"
                           z3="7.79461"
                           zFract="0.35106171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84686"
                           xFract="0.81099439"
                           y3="1.1349"
                           yFract="0.25303671"
                           z3="7.72365"
                           zFract="0.34828585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19518"
                           xFract="0.81466806"
                           y3="3.44888"
                           yFract="0.76896047"
                           z3="8.36118"
                           zFract="0.37058994"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.06589"
                           xFract="0.54186746"
                           y3="3.93938"
                           yFract="0.8783221"
                           z3="10.45904"
                           zFract="0.47194257"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52454"
                           xFract="0.45190259"
                           y3="2.06635"
                           yFract="0.46071231"
                           z3="8.49369"
                           zFract="0.38685287"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.47881"
                           xFract="0.00862871"
                           y3="4.23724"
                           yFract="0.94473281"
                           z3="8.62312"
                           zFract="0.39234728"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17879"
                           xFract="0.99448441"
                           y3="1.80129"
                           yFract="0.40161467"
                           z3="8.64456"
                           zFract="0.38675014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.13797"
                           xFract="0.15302549"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.3217"
                           zFract="0.24662517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38514"
                           xFract="0.14145425"
                           y3="2.87823"
                           yFract="0.64172865"
                           z3="5.55685"
                           zFract="0.25031389"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69552"
                           xFract="0.65221326"
                           y3="0.56039"
                           yFract="0.12494426"
                           z3="5.55185"
                           zFract="0.25016807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01302"
                           xFract="0.64918997"
                           y3="2.88102"
                           yFract="0.64235071"
                           z3="5.70545"
                           zFract="0.24973288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30361"
                           xFract="0.30744991"
                           y3="1.24169"
                           yFract="0.27684655"
                           z3="7.54411"
                           zFract="0.34698084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64439"
                           xFract="0.31260459"
                           y3="3.52921"
                           yFract="0.78687081"
                           z3="7.77336"
                           zFract="0.35010064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85376"
                           xFract="0.80731834"
                           y3="1.18001"
                           yFract="0.26309441"
                           z3="7.72651"
                           zFract="0.34832545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18172"
                           xFract="0.81016225"
                           y3="3.46602"
                           yFract="0.772782"
                           z3="8.29793"
                           zFract="0.36761794"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.20065"
                           xFract="0.57775282"
                           y3="3.85085"
                           yFract="0.85858349"
                           z3="10.49432"
                           zFract="0.47336501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51592"
                           xFract="0.45079029"
                           y3="2.06136"
                           yFract="0.45959974"
                           z3="8.49282"
                           zFract="0.38684506"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.45061"
                           xFract="0.00239606"
                           y3="4.24427"
                           yFract="0.94630021"
                           z3="8.60236"
                           zFract="0.39143809"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16737"
                           xFract="0.99013754"
                           y3="1.82055"
                           yFract="0.40590887"
                           z3="8.64719"
                           zFract="0.38687493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.14243"
                           xFract="0.15382221"
                           y3="0.60365"
                           yFract="0.13458949"
                           z3="5.3208"
                           zFract="0.24656888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39502"
                           xFract="0.14334435"
                           y3="2.87841"
                           yFract="0.64176878"
                           z3="5.55475"
                           zFract="0.25018607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69949"
                           xFract="0.65259206"
                           y3="0.56389"
                           yFract="0.12572462"
                           z3="5.54097"
                           zFract="0.24963778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01758"
                           xFract="0.65077124"
                           y3="2.87472"
                           yFract="0.64094606"
                           z3="5.70758"
                           zFract="0.24983067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32193"
                           xFract="0.31183688"
                           y3="1.23408"
                           yFract="0.27514983"
                           z3="7.54806"
                           zFract="0.34712693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65982"
                           xFract="0.31594417"
                           y3="3.5260"
                           yFract="0.78615511"
                           z3="7.77767"
                           zFract="0.35026469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85938"
                           xFract="0.80841263"
                           y3="1.17994"
                           yFract="0.2630788"
                           z3="7.72966"
                           zFract="0.34845787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18778"
                           xFract="0.8121679"
                           y3="3.45851"
                           yFract="0.77110757"
                           z3="8.32625"
                           zFract="0.36894827"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.12271"
                           xFract="0.55693618"
                           y3="3.90261"
                           yFract="0.87012388"
                           z3="10.46198"
                           zFract="0.47197864"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51908"
                           xFract="0.45306048"
                           y3="2.04642"
                           yFract="0.45626873"
                           z3="8.49058"
                           zFract="0.38675527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.44981"
                           xFract="0.00235801"
                           y3="4.24322"
                           yFract="0.9460661"
                           z3="8.61966"
                           zFract="0.39225784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16319"
                           xFract="0.99044449"
                           y3="1.81051"
                           yFract="0.40367036"
                           z3="8.65071"
                           zFract="0.38706972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.15084"
                           xFract="0.15532372"
                           y3="0.60477"
                           yFract="0.1348392"
                           z3="5.31911"
                           zFract="0.24646306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41363"
                           xFract="0.14690444"
                           y3="2.87875"
                           yFract="0.64184459"
                           z3="5.5508"
                           zFract="0.24994556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70696"
                           xFract="0.65330322"
                           y3="0.57049"
                           yFract="0.12719615"
                           z3="5.52047"
                           zFract="0.24863864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02618"
                           xFract="0.65375107"
                           y3="2.86286"
                           yFract="0.63830176"
                           z3="5.71159"
                           zFract="0.25001473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35646"
                           xFract="0.32010406"
                           y3="1.21975"
                           yFract="0.27195482"
                           z3="7.5555"
                           zFract="0.34740202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68887"
                           xFract="0.32223119"
                           y3="3.51996"
                           yFract="0.78480843"
                           z3="7.7858"
                           zFract="0.35057428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86997"
                           xFract="0.81047442"
                           y3="1.17981"
                           yFract="0.26304982"
                           z3="7.7356"
                           zFract="0.3487076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19919"
                           xFract="0.81594531"
                           y3="3.44436"
                           yFract="0.7679527"
                           z3="8.37959"
                           zFract="0.37145394"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.97585"
                           xFract="0.51771308"
                           y3="4.00013"
                           yFract="0.89186688"
                           z3="10.40105"
                           zFract="0.46936671"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52505"
                           xFract="0.45733995"
                           y3="2.01828"
                           yFract="0.44999465"
                           z3="8.48637"
                           zFract="0.38658655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.4483"
                           xFract="0.00228599"
                           y3="4.24124"
                           yFract="0.94562464"
                           z3="8.65225"
                           zFract="0.39380211"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15531"
                           xFract="0.99102235"
                           y3="1.79159"
                           yFract="0.39945197"
                           z3="8.65734"
                           zFract="0.38743666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.16766"
                           xFract="0.15832784"
                           y3="0.6070"
                           yFract="0.1353364"
                           z3="5.31573"
                           zFract="0.24625144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.45085"
                           xFract="0.15402352"
                           y3="2.87944"
                           yFract="0.64199843"
                           z3="5.54291"
                           zFract="0.249465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72191"
                           xFract="0.65472747"
                           y3="0.58369"
                           yFract="0.13013922"
                           z3="5.47947"
                           zFract="0.24664032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.04338"
                           xFract="0.65971184"
                           y3="2.83913"
                           yFract="0.63301093"
                           z3="5.71961"
                           zFract="0.25038288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.42552"
                           xFract="0.33663952"
                           y3="1.19108"
                           yFract="0.26556257"
                           z3="7.57037"
                           zFract="0.34795174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.74698"
                           xFract="0.3348094"
                           y3="3.50786"
                           yFract="0.78211062"
                           z3="7.80206"
                           zFract="0.35119346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89115"
                           xFract="0.81459689"
                           y3="1.17956"
                           yFract="0.26299408"
                           z3="7.74749"
                           zFract="0.34920751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2220"
                           xFract="0.8234971"
                           y3="3.41607"
                           yFract="0.76164517"
                           z3="8.48628"
                           zFract="0.37646576"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68213"
                           xFract="0.43926689"
                           y3="4.19517"
                           yFract="0.9353529"
                           z3="10.2792"
                           zFract="0.46414333"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.53697"
                           xFract="0.46589612"
                           y3="1.96199"
                           yFract="0.43744426"
                           z3="8.47795"
                           zFract="0.38624916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.44528"
                           xFract="0.00214305"
                           y3="4.23727"
                           yFract="0.94473949"
                           z3="8.71743"
                           zFract="0.39689066"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13955"
                           xFract="0.99217808"
                           y3="1.75375"
                           yFract="0.39101518"
                           z3="8.6706"
                           zFract="0.38817054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.15434"
                           xFract="0.15594928"
                           y3="0.60523"
                           yFract="0.13494176"
                           z3="5.31841"
                           zFract="0.24641919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42138"
                           xFract="0.14838609"
                           y3="2.8789"
                           yFract="0.64187803"
                           z3="5.54916"
                           zFract="0.24984562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71008"
                           xFract="0.65360099"
                           y3="0.57324"
                           yFract="0.12780929"
                           z3="5.51193"
                           zFract="0.24822239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02976"
                           xFract="0.65499184"
                           y3="2.85792"
                           yFract="0.63720034"
                           z3="5.71326"
                           zFract="0.25009139"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37084"
                           xFract="0.32354717"
                           y3="1.21378"
                           yFract="0.27062375"
                           z3="7.55859"
                           zFract="0.34751619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.70097"
                           xFract="0.32485035"
                           y3="3.51744"
                           yFract="0.78424658"
                           z3="7.78919"
                           zFract="0.35070341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87438"
                           xFract="0.81133255"
                           y3="1.17976"
                           yFract="0.26303867"
                           z3="7.73808"
                           zFract="0.34881189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20394"
                           xFract="0.81751778"
                           y3="3.43847"
                           yFract="0.76663947"
                           z3="8.40181"
                           zFract="0.37249773"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.91469"
                           xFract="0.50137884"
                           y3="4.04074"
                           yFract="0.90092127"
                           z3="10.37568"
                           zFract="0.46827918"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52753"
                           xFract="0.45912105"
                           y3="2.00656"
                           yFract="0.44738156"
                           z3="8.48462"
                           zFract="0.38651645"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.44767"
                           xFract="0.00225637"
                           y3="4.24041"
                           yFract="0.94543959"
                           z3="8.66582"
                           zFract="0.39444513"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15203"
                           xFract="0.9912634"
                           y3="1.78371"
                           yFract="0.39769504"
                           z3="8.6601"
                           zFract="0.38758942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.14963"
                           xFract="0.15490765"
                           y3="0.60641"
                           yFract="0.13520486"
                           z3="5.33661"
                           zFract="0.24728893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42288"
                           xFract="0.14929581"
                           y3="2.87332"
                           yFract="0.64063392"
                           z3="5.55399"
                           zFract="0.25007834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71274"
                           xFract="0.65344109"
                           y3="0.57931"
                           yFract="0.12916265"
                           z3="5.51494"
                           zFract="0.24834649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02809"
                           xFract="0.65535312"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.71779"
                           zFract="0.25032009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36179"
                           xFract="0.32139216"
                           y3="1.21743"
                           yFract="0.27143755"
                           z3="7.57008"
                           zFract="0.34807796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.69161"
                           xFract="0.32389708"
                           y3="3.50973"
                           yFract="0.78252756"
                           z3="7.79586"
                           zFract="0.35105778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89496"
                           xFract="0.81396963"
                           y3="1.19184"
                           yFract="0.26573202"
                           z3="7.73789"
                           zFract="0.34872337"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21953"
                           xFract="0.82080277"
                           y3="3.43603"
                           yFract="0.76609544"
                           z3="8.39597"
                           zFract="0.37218147"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.88485"
                           xFract="0.4936652"
                           y3="4.05825"
                           yFract="0.90482529"
                           z3="10.35336"
                           zFract="0.46728367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.53505"
                           xFract="0.46221306"
                           y3="1.99181"
                           yFract="0.44409291"
                           z3="8.48218"
                           zFract="0.38640434"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.43245"
                           xFract="-0.00053505"
                           y3="4.23905"
                           yFract="0.94513636"
                           z3="8.66105"
                           zFract="0.39426642"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15339"
                           xFract="0.99141638"
                           y3="1.7847"
                           yFract="0.39791577"
                           z3="8.66372"
                           zFract="0.38775452"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.14218"
                           xFract="0.15325966"
                           y3="0.60828"
                           yFract="0.13562179"
                           z3="5.36542"
                           zFract="0.24866569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42525"
                           xFract="0.15073468"
                           y3="2.86449"
                           yFract="0.63866519"
                           z3="5.56163"
                           zFract="0.25044647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71695"
                           xFract="0.65318881"
                           y3="0.58891"
                           yFract="0.13130306"
                           z3="5.51969"
                           zFract="0.24854227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02544"
                           xFract="0.65592254"
                           y3="2.84202"
                           yFract="0.63365529"
                           z3="5.72495"
                           zFract="0.25068159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34747"
                           xFract="0.31798175"
                           y3="1.22321"
                           yFract="0.27272626"
                           z3="7.58827"
                           zFract="0.34896727"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67681"
                           xFract="0.32238966"
                           y3="3.49754"
                           yFract="0.77980968"
                           z3="7.80642"
                           zFract="0.35161875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92753"
                           xFract="0.81814396"
                           y3="1.21095"
                           yFract="0.26999278"
                           z3="7.73759"
                           zFract="0.34858333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24421"
                           xFract="0.82600395"
                           y3="3.43216"
                           yFract="0.76523259"
                           z3="8.38673"
                           zFract="0.37168106"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.83764"
                           xFract="0.48145949"
                           y3="4.08597"
                           yFract="0.91100573"
                           z3="10.31803"
                           zFract="0.4657078"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.54696"
                           xFract="0.46710891"
                           y3="1.96846"
                           yFract="0.43888681"
                           z3="8.47831"
                           zFract="0.3862265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.40837"
                           xFract="-0.00495163"
                           y3="4.2369"
                           yFract="0.944657"
                           z3="8.65349"
                           zFract="0.39398304"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15554"
                           xFract="0.99165878"
                           y3="1.78626"
                           yFract="0.39826359"
                           z3="8.66944"
                           zFract="0.38801541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.14258"
                           xFract="0.1540278"
                           y3="0.60206"
                           yFract="0.13423498"
                           z3="5.37978"
                           zFract="0.24935199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42118"
                           xFract="0.15046649"
                           y3="2.85982"
                           yFract="0.63762397"
                           z3="5.56848"
                           zFract="0.25078899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71502"
                           xFract="0.65266686"
                           y3="0.59025"
                           yFract="0.13160183"
                           z3="5.53109"
                           zFract="0.24908311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.02319"
                           xFract="0.65503664"
                           y3="2.84608"
                           yFract="0.6345605"
                           z3="5.72777"
                           zFract="0.25081427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35258"
                           xFract="0.32000032"
                           y3="1.21393"
                           yFract="0.2706572"
                           z3="7.60207"
                           zFract="0.34961869"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66787"
                           xFract="0.32188853"
                           y3="3.48649"
                           yFract="0.77734598"
                           z3="7.82062"
                           zFract="0.35233252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9272"
                           xFract="0.81715502"
                           y3="1.21928"
                           yFract="0.27185003"
                           z3="7.72944"
                           zFract="0.3481861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2438"
                           xFract="0.82482405"
                           y3="3.44207"
                           yFract="0.76744212"
                           z3="8.36335"
                           zFract="0.37056333"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.81098"
                           xFract="0.47455611"
                           y3="4.10172"
                           yFract="0.91451734"
                           z3="10.28291"
                           zFract="0.46410253"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.56535"
                           xFract="0.47290769"
                           y3="1.94826"
                           yFract="0.43438303"
                           z3="8.47677"
                           zFract="0.38613456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.38895"
                           xFract="-0.00932803"
                           y3="4.2425"
                           yFract="0.94590557"
                           z3="8.64316"
                           zFract="0.39354267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15933"
                           xFract="0.99091992"
                           y3="1.79951"
                           yFract="0.4012178"
                           z3="8.6926"
                           zFract="0.38907433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.14327"
                           xFract="0.15532957"
                           y3="0.59154"
                           yFract="0.13188945"
                           z3="5.40405"
                           zFract="0.25051189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4143"
                           xFract="0.15001489"
                           y3="2.85191"
                           yFract="0.63586036"
                           z3="5.58005"
                           zFract="0.25136758"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71175"
                           xFract="0.65178145"
                           y3="0.59253"
                           yFract="0.13211018"
                           z3="5.55036"
                           zFract="0.24999731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01938"
                           xFract="0.65353928"
                           y3="2.85293"
                           yFract="0.63608777"
                           z3="5.73254"
                           zFract="0.25103872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3612"
                           xFract="0.32340827"
                           y3="1.19825"
                           yFract="0.26716119"
                           z3="7.62541"
                           zFract="0.35072048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65276"
                           xFract="0.32104086"
                           y3="3.46782"
                           yFract="0.77318333"
                           z3="7.84461"
                           zFract="0.35353842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92663"
                           xFract="0.81547995"
                           y3="1.23337"
                           yFract="0.27499153"
                           z3="7.71565"
                           zFract="0.34751402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24311"
                           xFract="0.82283148"
                           y3="3.45881"
                           yFract="0.77117446"
                           z3="8.32381"
                           zFract="0.36867307"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.76592"
                           xFract="0.462886"
                           y3="4.12836"
                           yFract="0.92045698"
                           z3="10.22353"
                           zFract="0.46138832"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.59643"
                           xFract="0.48270802"
                           y3="1.91412"
                           yFract="0.42677119"
                           z3="8.47416"
                           zFract="0.38597884"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.35613"
                           xFract="-0.01672485"
                           y3="4.25197"
                           yFract="0.948017"
                           z3="8.62569"
                           zFract="0.39279785"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16574"
                           xFract="0.98967137"
                           y3="1.82191"
                           yFract="0.4062121"
                           z3="8.73174"
                           zFract="0.39086386"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.1472"
                           xFract="0.15717554"
                           y3="0.58176"
                           yFract="0.1297089"
                           z3="5.40165"
                           zFract="0.25040372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40651"
                           xFract="0.1488376"
                           y3="2.84895"
                           yFract="0.6352004"
                           z3="5.58729"
                           zFract="0.25173636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70921"
                           xFract="0.65176019"
                           y3="0.5883"
                           yFract="0.13116706"
                           z3="5.55492"
                           zFract="0.25022671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01718"
                           xFract="0.65205442"
                           y3="2.86247"
                           yFract="0.63821481"
                           z3="5.72982"
                           zFract="0.25090089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34901"
                           xFract="0.32214556"
                           y3="1.1884"
                           yFract="0.26496504"
                           z3="7.64436"
                           zFract="0.35166559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6459"
                           xFract="0.3198057"
                           y3="3.4670"
                           yFract="0.7730005"
                           z3="7.86053"
                           zFract="0.35431021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94194"
                           xFract="0.81826212"
                           y3="1.23497"
                           yFract="0.27534826"
                           z3="7.71215"
                           zFract="0.34730215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22214"
                           xFract="0.81921495"
                           y3="3.45487"
                           yFract="0.770296"
                           z3="8.27709"
                           zFract="0.36653733"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.74191"
                           xFract="0.45686256"
                           y3="4.1408"
                           yFract="0.92323059"
                           z3="10.19454"
                           zFract="0.46006995"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.61598"
                           xFract="0.48814909"
                           y3="1.89916"
                           yFract="0.42343572"
                           z3="8.48332"
                           zFract="0.3863793"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.34439"
                           xFract="-0.02040835"
                           y3="4.2647"
                           yFract="0.95085527"
                           z3="8.61416"
                           zFract="0.39226683"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16724"
                           xFract="0.9875813"
                           y3="1.84334"
                           yFract="0.41099012"
                           z3="8.74878"
                           zFract="0.39162717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.15086"
                           xFract="0.15889935"
                           y3="0.57261"
                           yFract="0.12766882"
                           z3="5.39942"
                           zFract="0.2503033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39923"
                           xFract="0.1477378"
                           y3="2.84618"
                           yFract="0.6345828"
                           z3="5.59405"
                           zFract="0.25208072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70683"
                           xFract="0.65173876"
                           y3="0.58435"
                           yFract="0.13028637"
                           z3="5.55918"
                           zFract="0.25044103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01511"
                           xFract="0.65066356"
                           y3="2.87139"
                           yFract="0.64020361"
                           z3="5.72728"
                           zFract="0.25077221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33761"
                           xFract="0.32096338"
                           y3="1.1792"
                           yFract="0.26291381"
                           z3="7.66207"
                           zFract="0.35254887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63949"
                           xFract="0.31865086"
                           y3="3.46624"
                           yFract="0.77283105"
                           z3="7.87541"
                           zFract="0.35503156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95625"
                           xFract="0.82086318"
                           y3="1.23646"
                           yFract="0.27568047"
                           z3="7.70887"
                           zFract="0.34710372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20255"
                           xFract="0.81583634"
                           y3="3.45119"
                           yFract="0.76947551"
                           z3="8.23344"
                           zFract="0.36454192"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71948"
                           xFract="0.45123564"
                           y3="4.15242"
                           yFract="0.92582138"
                           z3="10.16745"
                           zFract="0.45883799"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.63424"
                           xFract="0.49323193"
                           y3="1.88518"
                           yFract="0.42031874"
                           z3="8.49188"
                           zFract="0.38675356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33342"
                           xFract="-0.02385081"
                           y3="4.2766"
                           yFract="0.95350849"
                           z3="8.60338"
                           zFract="0.39177034"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16865"
                           xFract="0.98562931"
                           y3="1.86337"
                           yFract="0.415456"
                           z3="8.7647"
                           zFract="0.39234027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="1.1493"
                           xFract="0.15816461"
                           y3="0.57651"
                           yFract="0.12853837"
                           z3="5.40037"
                           zFract="0.25034608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40234"
                           xFract="0.148208"
                           y3="2.84736"
                           yFract="0.63484589"
                           z3="5.59116"
                           zFract="0.25193352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70785"
                           xFract="0.65174938"
                           y3="0.58603"
                           yFract="0.13066094"
                           z3="5.55736"
                           zFract="0.25034947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01599"
                           xFract="0.65125572"
                           y3="2.86759"
                           yFract="0.63935636"
                           z3="5.72836"
                           zFract="0.25082694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34247"
                           xFract="0.32146648"
                           y3="1.18313"
                           yFract="0.26379004"
                           z3="7.65451"
                           zFract="0.35217183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64222"
                           xFract="0.31914311"
                           y3="3.46656"
                           yFract="0.7729024"
                           z3="7.86906"
                           zFract="0.35472375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95015"
                           xFract="0.81975384"
                           y3="1.23583"
                           yFract="0.27554001"
                           z3="7.71027"
                           zFract="0.34718838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21091"
                           xFract="0.81727821"
                           y3="3.45276"
                           yFract="0.76982556"
                           z3="8.25206"
                           zFract="0.3653931"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72905"
                           xFract="0.45363667"
                           y3="4.14746"
                           yFract="0.9247155"
                           z3="10.17901"
                           zFract="0.45936371"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.62645"
                           xFract="0.49106286"
                           y3="1.89115"
                           yFract="0.42164981"
                           z3="8.48823"
                           zFract="0.38659397"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.3381"
                           xFract="-0.02238184"
                           y3="4.27152"
                           yFract="0.95237586"
                           z3="8.60798"
                           zFract="0.39198221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16805"
                           xFract="0.9864629"
                           y3="1.85482"
                           yFract="0.41354969"
                           z3="8.7579"
                           zFract="0.39203566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14899"
                           xFract="0.15800805"
                           y3="0.57738"
                           yFract="0.12873234"
                           z3="5.38375"
                           zFract="0.24956189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40058"
                           xFract="0.14811319"
                           y3="2.84515"
                           yFract="0.63435315"
                           z3="5.5934"
                           zFract="0.2520479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70915"
                           xFract="0.65200848"
                           y3="0.58596"
                           yFract="0.13064533"
                           z3="5.55206"
                           zFract="0.25009594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01321"
                           xFract="0.65105812"
                           y3="2.86453"
                           yFract="0.6386741"
                           z3="5.72355"
                           zFract="0.25061328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33931"
                           xFract="0.31973272"
                           y3="1.19324"
                           yFract="0.26604416"
                           z3="7.66381"
                           zFract="0.35260255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6354"
                           xFract="0.31808227"
                           y3="3.46424"
                           yFract="0.77238513"
                           z3="7.87076"
                           zFract="0.35482746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95392"
                           xFract="0.8209547"
                           y3="1.23158"
                           yFract="0.27459243"
                           z3="7.71086"
                           zFract="0.34721242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20779"
                           xFract="0.81680829"
                           y3="3.45156"
                           yFract="0.76955801"
                           z3="8.2206"
                           zFract="0.36392078"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.73025"
                           xFract="0.4541863"
                           y3="4.1446"
                           yFract="0.92407784"
                           z3="10.19138"
                           zFract="0.45994826"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.62475"
                           xFract="0.49028995"
                           y3="1.89515"
                           yFract="0.42254165"
                           z3="8.49351"
                           zFract="0.38684115"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.33155"
                           xFract="-0.02345489"
                           y3="4.26978"
                           yFract="0.95198791"
                           z3="8.59881"
                           zFract="0.39157165"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1647"
                           xFract="0.98464354"
                           y3="1.86537"
                           yFract="0.41590192"
                           z3="8.75273"
                           zFract="0.39178395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14829"
                           xFract="0.15765393"
                           y3="0.57935"
                           yFract="0.12917157"
                           z3="5.34591"
                           zFract="0.24777648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39659"
                           xFract="0.14790267"
                           y3="2.8401"
                           yFract="0.6332272"
                           z3="5.59848"
                           zFract="0.25230737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71212"
                           xFract="0.65259932"
                           y3="0.58581"
                           yFract="0.13061189"
                           z3="5.5400"
                           zFract="0.249519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00689"
                           xFract="0.65061038"
                           y3="2.85756"
                           yFract="0.63712008"
                           z3="5.71261"
                           zFract="0.25012734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33212"
                           xFract="0.31578492"
                           y3="1.21627"
                           yFract="0.27117892"
                           z3="7.68497"
                           zFract="0.35358252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61989"
                           xFract="0.31567015"
                           y3="3.45896"
                           yFract="0.77120791"
                           z3="7.87464"
                           zFract="0.35506397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9625"
                           xFract="0.82368633"
                           y3="1.22192"
                           yFract="0.27243864"
                           z3="7.71222"
                           zFract="0.34726792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20069"
                           xFract="0.81573886"
                           y3="3.44883"
                           yFract="0.76894933"
                           z3="8.14897"
                           zFract="0.36056851"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.73297"
                           xFract="0.45543517"
                           y3="4.13809"
                           yFract="0.92262637"
                           z3="10.21953"
                           zFract="0.46127855"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.62089"
                           xFract="0.48853192"
                           y3="1.90426"
                           yFract="0.42457281"
                           z3="8.50552"
                           zFract="0.38740334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.31666"
                           xFract="-0.02589487"
                           y3="4.26583"
                           yFract="0.95110722"
                           z3="8.57793"
                           zFract="0.39063673"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15709"
                           xFract="0.98050792"
                           y3="1.88936"
                           yFract="0.42125071"
                           z3="8.74095"
                           zFract="0.39121042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14848"
                           xFract="0.15774953"
                           y3="0.57882"
                           yFract="0.1290534"
                           z3="5.35615"
                           zFract="0.24825963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39767"
                           xFract="0.14795931"
                           y3="2.84147"
                           yFract="0.63353266"
                           z3="5.5971"
                           zFract="0.2522369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71132"
                           xFract="0.65244022"
                           y3="0.58585"
                           yFract="0.13062081"
                           z3="5.54326"
                           zFract="0.24967495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0086"
                           xFract="0.65073218"
                           y3="2.85944"
                           yFract="0.63753924"
                           z3="5.71557"
                           zFract="0.25025883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33406"
                           xFract="0.3168519"
                           y3="1.21004"
                           yFract="0.26978988"
                           z3="7.67924"
                           zFract="0.35331716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62409"
                           xFract="0.31632331"
                           y3="3.46039"
                           yFract="0.77152674"
                           z3="7.87359"
                           zFract="0.35499996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96018"
                           xFract="0.82294682"
                           y3="1.22454"
                           yFract="0.2730228"
                           z3="7.71185"
                           zFract="0.34725279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20261"
                           xFract="0.81602786"
                           y3="3.44957"
                           yFract="0.76911432"
                           z3="8.16835"
                           zFract="0.36147549"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.73223"
                           xFract="0.45509664"
                           y3="4.13985"
                           yFract="0.92301878"
                           z3="10.21191"
                           zFract="0.46091846"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.62194"
                           xFract="0.48900924"
                           y3="1.90179"
                           yFract="0.4240221"
                           z3="8.50227"
                           zFract="0.3872512"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.32069"
                           xFract="-0.02523459"
                           y3="4.2669"
                           yFract="0.95134578"
                           z3="8.58358"
                           zFract="0.39088971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15915"
                           xFract="0.98162697"
                           y3="1.88287"
                           yFract="0.41980371"
                           z3="8.74414"
                           zFract="0.39136572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14701"
                           xFract="0.15722877"
                           y3="0.58095"
                           yFract="0.12952831"
                           z3="5.34949"
                           zFract="0.2479463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39763"
                           xFract="0.14825145"
                           y3="2.83877"
                           yFract="0.63293067"
                           z3="5.59404"
                           zFract="0.25209725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70815"
                           xFract="0.6517574"
                           y3="0.58648"
                           yFract="0.13076127"
                           z3="5.54185"
                           zFract="0.24961656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00276"
                           xFract="0.65013957"
                           y3="2.85461"
                           yFract="0.63646235"
                           z3="5.71228"
                           zFract="0.25012862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33747"
                           xFract="0.31800094"
                           y3="1.20563"
                           yFract="0.26880663"
                           z3="7.68612"
                           zFract="0.35363908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62955"
                           xFract="0.31679581"
                           y3="3.46564"
                           yFract="0.77269727"
                           z3="7.8745"
                           zFract="0.35501834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94914"
                           xFract="0.82077804"
                           y3="1.22485"
                           yFract="0.27309191"
                           z3="7.70612"
                           zFract="0.34701396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19178"
                           xFract="0.81200385"
                           y3="3.46695"
                           yFract="0.77298935"
                           z3="8.13059"
                           zFract="0.35969734"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.74168"
                           xFract="0.45786541"
                           y3="4.13137"
                           yFract="0.92112809"
                           z3="10.21633"
                           zFract="0.46111376"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.62144"
                           xFract="0.48835837"
                           y3="1.90678"
                           yFract="0.42513467"
                           z3="8.5092"
                           zFract="0.38757105"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.30732"
                           xFract="-0.02676542"
                           y3="4.25741"
                           yFract="0.9492299"
                           z3="8.57273"
                           zFract="0.39043256"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15101"
                           xFract="0.97879161"
                           y3="1.89423"
                           yFract="0.42233653"
                           z3="8.73732"
                           zFract="0.39104867"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14597"
                           xFract="0.15686222"
                           y3="0.58244"
                           yFract="0.12986052"
                           z3="5.34481"
                           zFract="0.24772615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39761"
                           xFract="0.1484586"
                           y3="2.83687"
                           yFract="0.63250705"
                           z3="5.59188"
                           zFract="0.25199863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70593"
                           xFract="0.65127934"
                           y3="0.58692"
                           yFract="0.13085938"
                           z3="5.54086"
                           zFract="0.24957555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99866"
                           xFract="0.64972342"
                           y3="2.85122"
                           yFract="0.63570651"
                           z3="5.70998"
                           zFract="0.25003767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33987"
                           xFract="0.31880811"
                           y3="1.20254"
                           yFract="0.26811769"
                           z3="7.69094"
                           zFract="0.35386457"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63338"
                           xFract="0.31712644"
                           y3="3.46933"
                           yFract="0.77352"
                           z3="7.87514"
                           zFract="0.3550313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94139"
                           xFract="0.8192553"
                           y3="1.22507"
                           yFract="0.27314096"
                           z3="7.70209"
                           zFract="0.34684595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18418"
                           xFract="0.80917959"
                           y3="3.47915"
                           yFract="0.77570946"
                           z3="8.10406"
                           zFract="0.35844802"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.74831"
                           xFract="0.45980911"
                           y3="4.12541"
                           yFract="0.91979925"
                           z3="10.21943"
                           zFract="0.46125074"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.62109"
                           xFract="0.48790088"
                           y3="1.91029"
                           yFract="0.42591726"
                           z3="8.51407"
                           zFract="0.38779582"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.29793"
                           xFract="-0.02783999"
                           y3="4.25074"
                           yFract="0.94774276"
                           z3="8.56512"
                           zFract="0.39011199"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.14529"
                           xFract="0.97679949"
                           y3="1.90221"
                           yFract="0.42411574"
                           z3="8.73254"
                           zFract="0.39082648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14274"
                           xFract="0.1562411"
                           y3="0.58241"
                           yFract="0.12985383"
                           z3="5.35666"
                           zFract="0.24829425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39799"
                           xFract="0.1485776"
                           y3="2.83646"
                           yFract="0.63241563"
                           z3="5.58529"
                           zFract="0.25168751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69835"
                           xFract="0.6500849"
                           y3="0.58448"
                           yFract="0.13031535"
                           z3="5.54052"
                           zFract="0.24958547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99479"
                           xFract="0.64899745"
                           y3="2.85102"
                           yFract="0.63566192"
                           z3="5.70765"
                           zFract="0.24993932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32794"
                           xFract="0.31641506"
                           y3="1.20332"
                           yFract="0.2682916"
                           z3="7.69824"
                           zFract="0.35424189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63463"
                           xFract="0.31628747"
                           y3="3.47906"
                           yFract="0.77568939"
                           z3="7.8766"
                           zFract="0.35508028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93838"
                           xFract="0.81799257"
                           y3="1.2312"
                           yFract="0.27450771"
                           z3="7.70115"
                           zFract="0.34680007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17934"
                           xFract="0.80804841"
                           y3="3.48091"
                           yFract="0.77610187"
                           z3="8.07975"
                           zFract="0.35731284"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.75772"
                           xFract="0.46237023"
                           y3="4.11873"
                           yFract="0.91830988"
                           z3="10.20862"
                           zFract="0.46072506"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.61984"
                           xFract="0.4870506"
                           y3="1.91577"
                           yFract="0.42713907"
                           z3="8.5195"
                           zFract="0.3880463"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.28794"
                           xFract="-0.02856744"
                           y3="4.2399"
                           yFract="0.94532588"
                           z3="8.55335"
                           zFract="0.38960397"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13995"
                           xFract="0.97456542"
                           y3="1.91303"
                           yFract="0.42652816"
                           z3="8.71356"
                           zFract="0.38992891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14009"
                           xFract="0.155731"
                           y3="0.58239"
                           yFract="0.12984937"
                           z3="5.36633"
                           zFract="0.24875786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39829"
                           xFract="0.14867336"
                           y3="2.83612"
                           yFract="0.63233983"
                           z3="5.5799"
                           zFract="0.25143307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69216"
                           xFract="0.64910809"
                           y3="0.5825"
                           yFract="0.12987389"
                           z3="5.54024"
                           zFract="0.24959344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99164"
                           xFract="0.64840623"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.70574"
                           zFract="0.24985862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31819"
                           xFract="0.31446014"
                           y3="1.20395"
                           yFract="0.26843206"
                           z3="7.70419"
                           zFract="0.35454951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63566"
                           xFract="0.31560365"
                           y3="3.48701"
                           yFract="0.77746192"
                           z3="7.87779"
                           zFract="0.35512014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93592"
                           xFract="0.81696056"
                           y3="1.23621"
                           yFract="0.27562473"
                           z3="7.70038"
                           zFract="0.3467625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17538"
                           xFract="0.807124"
                           y3="3.48234"
                           yFract="0.7764207"
                           z3="8.05988"
                           zFract="0.35638502"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.76541"
                           xFract="0.46446222"
                           y3="4.11328"
                           yFract="0.91709475"
                           z3="10.19979"
                           zFract="0.46029564"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.61882"
                           xFract="0.48635696"
                           y3="1.92024"
                           yFract="0.4281357"
                           z3="8.52394"
                           zFract="0.38825112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27977"
                           xFract="-0.02916403"
                           y3="4.23105"
                           yFract="0.94335269"
                           z3="8.54374"
                           zFract="0.38918922"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13559"
                           xFract="0.97274071"
                           y3="1.92187"
                           yFract="0.42849913"
                           z3="8.69806"
                           zFract="0.38919591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.13475"
                           xFract="0.15484301"
                           y3="0.58109"
                           yFract="0.12955952"
                           z3="5.37899"
                           zFract="0.24937236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39849"
                           xFract="0.14863984"
                           y3="2.83677"
                           yFract="0.63248475"
                           z3="5.57211"
                           zFract="0.25106411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6845"
                           xFract="0.64782599"
                           y3="0.58071"
                           yFract="0.1294748"
                           z3="5.54077"
                           zFract="0.24964352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98812"
                           xFract="0.64759799"
                           y3="2.85201"
                           yFract="0.63588265"
                           z3="5.70081"
                           zFract="0.24963441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32211"
                           xFract="0.3140485"
                           y3="1.21448"
                           yFract="0.27077982"
                           z3="7.71202"
                           zFract="0.35488979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62543"
                           xFract="0.31393354"
                           y3="3.48424"
                           yFract="0.77684432"
                           z3="7.87793"
                           zFract="0.35516089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9171"
                           xFract="0.81320882"
                           y3="1.23723"
                           yFract="0.27585215"
                           z3="7.70223"
                           zFract="0.34690233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17837"
                           xFract="0.80739553"
                           y3="3.4851"
                           yFract="0.77703607"
                           z3="8.03548"
                           zFract="0.35522133"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.77341"
                           xFract="0.46637092"
                           y3="4.11002"
                           yFract="0.9163679"
                           z3="10.18294"
                           zFract="0.45948353"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.61195"
                           xFract="0.48429911"
                           y3="1.92681"
                           yFract="0.42960055"
                           z3="8.52139"
                           zFract="0.38813974"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27134"
                           xFract="-0.03021405"
                           y3="4.22583"
                           yFract="0.94218884"
                           z3="8.5283"
                           zFract="0.38849427"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12906"
                           xFract="0.97026548"
                           y3="1.93279"
                           yFract="0.43093384"
                           z3="8.68035"
                           zFract="0.3883615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.13487"
                           xFract="0.15486287"
                           y3="0.58112"
                           yFract="0.12956621"
                           z3="5.3787"
                           zFract="0.24935829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39849"
                           xFract="0.14864095"
                           y3="2.83676"
                           yFract="0.63248252"
                           z3="5.57229"
                           zFract="0.25107262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68467"
                           xFract="0.64785442"
                           y3="0.58075"
                           yFract="0.12948372"
                           z3="5.54076"
                           zFract="0.24964249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9882"
                           xFract="0.64761568"
                           y3="2.85199"
                           yFract="0.63587819"
                           z3="5.70093"
                           zFract="0.24963987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32202"
                           xFract="0.31405776"
                           y3="1.21424"
                           yFract="0.27072631"
                           z3="7.71185"
                           zFract="0.35488244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62566"
                           xFract="0.31397134"
                           y3="3.4843"
                           yFract="0.7768577"
                           z3="7.87793"
                           zFract="0.35516012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91753"
                           xFract="0.81329418"
                           y3="1.23721"
                           yFract="0.27584769"
                           z3="7.70219"
                           zFract="0.34689923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1783"
                           xFract="0.80738866"
                           y3="3.48504"
                           yFract="0.77702269"
                           z3="8.03604"
                           zFract="0.35524803"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.77323"
                           xFract="0.46632834"
                           y3="4.11009"
                           yFract="0.91638351"
                           z3="10.18332"
                           zFract="0.45950185"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.61211"
                           xFract="0.4843467"
                           y3="1.92666"
                           yFract="0.4295671"
                           z3="8.52145"
                           zFract="0.38814236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27153"
                           xFract="-0.03019065"
                           y3="4.22595"
                           yFract="0.94221559"
                           z3="8.52865"
                           zFract="0.38851002"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12921"
                           xFract="0.97032224"
                           y3="1.93254"
                           yFract="0.4308781"
                           z3="8.68075"
                           zFract="0.38838034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.13231"
                           xFract="0.15433797"
                           y3="0.58139"
                           yFract="0.12962641"
                           z3="5.37841"
                           zFract="0.24935155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39773"
                           xFract="0.1485651"
                           y3="2.83612"
                           yFract="0.63233983"
                           z3="5.56886"
                           zFract="0.25091416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6835"
                           xFract="0.64746163"
                           y3="0.58225"
                           yFract="0.12981815"
                           z3="5.53878"
                           zFract="0.24955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98694"
                           xFract="0.64749536"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.69829"
                           zFract="0.24952088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32083"
                           xFract="0.31370664"
                           y3="1.21533"
                           yFract="0.27096934"
                           z3="7.70921"
                           zFract="0.35475958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62232"
                           xFract="0.31336449"
                           y3="3.48395"
                           yFract="0.77677966"
                           z3="7.87242"
                           zFract="0.35491055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91441"
                           xFract="0.81290867"
                           y3="1.23525"
                           yFract="0.27541069"
                           z3="7.70055"
                           zFract="0.34683419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17561"
                           xFract="0.80689859"
                           y3="3.48477"
                           yFract="0.77696249"
                           z3="8.02523"
                           zFract="0.35474656"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.77258"
                           xFract="0.4656296"
                           y3="4.11525"
                           yFract="0.91753398"
                           z3="10.17754"
                           zFract="0.45922258"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.60644"
                           xFract="0.48294288"
                           y3="1.92943"
                           yFract="0.4301847"
                           z3="8.52312"
                           zFract="0.38823283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27072"
                           xFract="-0.03097697"
                           y3="4.23162"
                           yFract="0.94347977"
                           z3="8.52592"
                           zFract="0.38837417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12505"
                           xFract="0.96950022"
                           y3="1.9327"
                           yFract="0.43091378"
                           z3="8.67672"
                           zFract="0.38820207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12862"
                           xFract="0.15358127"
                           y3="0.58178"
                           yFract="0.12971336"
                           z3="5.3780"
                           zFract="0.24934221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39665"
                           xFract="0.14845848"
                           y3="2.8352"
                           yFract="0.6321347"
                           z3="5.56394"
                           zFract="0.25068683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68181"
                           xFract="0.64689612"
                           y3="0.5844"
                           yFract="0.13029752"
                           z3="5.53593"
                           zFract="0.24941691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98514"
                           xFract="0.64732507"
                           y3="2.84928"
                           yFract="0.63527397"
                           z3="5.6945"
                           zFract="0.24935005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31911"
                           xFract="0.31320196"
                           y3="1.21688"
                           yFract="0.27131493"
                           z3="7.70541"
                           zFract="0.35458278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61751"
                           xFract="0.31249122"
                           y3="3.48344"
                           yFract="0.77666595"
                           z3="7.86449"
                           zFract="0.35455138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90992"
                           xFract="0.81235271"
                           y3="1.23244"
                           yFract="0.27478418"
                           z3="7.69819"
                           zFract="0.34674056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17175"
                           xFract="0.80619565"
                           y3="3.48438"
                           yFract="0.77687554"
                           z3="8.00969"
                           zFract="0.35402565"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.77164"
                           xFract="0.4646249"
                           y3="4.12266"
                           yFract="0.91918611"
                           z3="10.16921"
                           zFract="0.45882016"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5983"
                           xFract="0.48092715"
                           y3="1.93341"
                           yFract="0.43107208"
                           z3="8.52552"
                           zFract="0.38836283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26956"
                           xFract="-0.0321075"
                           y3="4.23978"
                           yFract="0.94529912"
                           z3="8.52199"
                           zFract="0.3881786"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11905"
                           xFract="0.96831581"
                           y3="1.93292"
                           yFract="0.43096283"
                           z3="8.67092"
                           zFract="0.38794554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12776"
                           xFract="0.15347609"
                           y3="0.58123"
                           yFract="0.12959074"
                           z3="5.37331"
                           zFract="0.24912448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39479"
                           xFract="0.14812665"
                           y3="2.83495"
                           yFract="0.63207896"
                           z3="5.5608"
                           zFract="0.25054457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67961"
                           xFract="0.64642304"
                           y3="0.58483"
                           yFract="0.13039339"
                           z3="5.5316"
                           zFract="0.24921838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98338"
                           xFract="0.64696149"
                           y3="2.84949"
                           yFract="0.63532079"
                           z3="5.69218"
                           zFract="0.24924539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31282"
                           xFract="0.31207366"
                           y3="1.21609"
                           yFract="0.27113879"
                           z3="7.70097"
                           zFract="0.35439291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61493"
                           xFract="0.31189359"
                           y3="3.48433"
                           yFract="0.77686439"
                           z3="7.8589"
                           zFract="0.35429378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9053"
                           xFract="0.81075873"
                           y3="1.23875"
                           yFract="0.27619105"
                           z3="7.69581"
                           zFract="0.34663114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1702"
                           xFract="0.80592043"
                           y3="3.48416"
                           yFract="0.77682648"
                           z3="8.0040"
                           zFract="0.3537622"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.77023"
                           xFract="0.46356043"
                           y3="4.12979"
                           yFract="0.92077581"
                           z3="10.16124"
                           zFract="0.45843654"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.59397"
                           xFract="0.47981238"
                           y3="1.93591"
                           yFract="0.43162948"
                           z3="8.52553"
                           zFract="0.38837162"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26516"
                           xFract="-0.03308698"
                           y3="4.24094"
                           yFract="0.94555776"
                           z3="8.51839"
                           zFract="0.38801962"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.11476"
                           xFract="0.96739536"
                           y3="1.93374"
                           yFract="0.43114565"
                           z3="8.66607"
                           zFract="0.38772788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12642"
                           xFract="0.15331143"
                           y3="0.58038"
                           yFract="0.12940122"
                           z3="5.36598"
                           zFract="0.24878416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39189"
                           xFract="0.14760931"
                           y3="2.83456"
                           yFract="0.63199201"
                           z3="5.55589"
                           zFract="0.25032208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67617"
                           xFract="0.64568357"
                           y3="0.5855"
                           yFract="0.13054277"
                           z3="5.52486"
                           zFract="0.2489094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98064"
                           xFract="0.64639623"
                           y3="2.84981"
                           yFract="0.63539214"
                           z3="5.68855"
                           zFract="0.24908161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30299"
                           xFract="0.31031207"
                           y3="1.21484"
                           yFract="0.27086009"
                           z3="7.69405"
                           zFract="0.35409708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6109"
                           xFract="0.3109612"
                           y3="3.48571"
                           yFract="0.77717207"
                           z3="7.85017"
                           zFract="0.35389148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8981"
                           xFract="0.8082728"
                           y3="1.2486"
                           yFract="0.2783872"
                           z3="7.6921"
                           zFract="0.34646054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16777"
                           xFract="0.80548951"
                           y3="3.48381"
                           yFract="0.77674845"
                           z3="7.99512"
                           zFract="0.35335111"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.76804"
                           xFract="0.46190203"
                           y3="4.14091"
                           yFract="0.92325512"
                           z3="10.1488"
                           zFract="0.45783775"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.58722"
                           xFract="0.47807427"
                           y3="1.93981"
                           yFract="0.43249902"
                           z3="8.52554"
                           zFract="0.38838506"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2583"
                           xFract="-0.03461535"
                           y3="4.24276"
                           yFract="0.94596354"
                           z3="8.51279"
                           zFract="0.38777233"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10807"
                           xFract="0.96596094"
                           y3="1.93501"
                           yFract="0.43142881"
                           z3="8.65849"
                           zFract="0.38738767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12673"
                           xFract="0.15334915"
                           y3="0.58058"
                           yFract="0.12944581"
                           z3="5.36767"
                           zFract="0.24886262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39256"
                           xFract="0.14772885"
                           y3="2.83465"
                           yFract="0.63201208"
                           z3="5.55702"
                           zFract="0.25037328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67696"
                           xFract="0.64585407"
                           y3="0.58534"
                           yFract="0.1305071"
                           z3="5.52641"
                           zFract="0.24898047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98127"
                           xFract="0.6465258"
                           y3="2.84974"
                           yFract="0.63537653"
                           z3="5.68939"
                           zFract="0.24911951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30525"
                           xFract="0.31071678"
                           y3="1.21513"
                           yFract="0.27092475"
                           z3="7.69564"
                           zFract="0.35416505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61183"
                           xFract="0.31117654"
                           y3="3.48539"
                           yFract="0.77710072"
                           z3="7.85218"
                           zFract="0.35398411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89976"
                           xFract="0.80884583"
                           y3="1.24633"
                           yFract="0.27788108"
                           z3="7.69295"
                           zFract="0.34649962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16833"
                           xFract="0.80558889"
                           y3="3.48389"
                           yFract="0.77676628"
                           z3="7.99716"
                           zFract="0.35344555"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.76854"
                           xFract="0.46228301"
                           y3="4.13835"
                           yFract="0.92268434"
                           z3="10.15167"
                           zFract="0.4579759"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.58877"
                           xFract="0.47847389"
                           y3="1.93891"
                           yFract="0.43229836"
                           z3="8.52554"
                           zFract="0.38838209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25988"
                           xFract="-0.03426324"
                           y3="4.24234"
                           yFract="0.9458699"
                           z3="8.51408"
                           zFract="0.3878293"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10961"
                           xFract="0.96629088"
                           y3="1.93472"
                           yFract="0.43136416"
                           z3="8.66024"
                           zFract="0.38746622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1244"
                           xFract="0.15289869"
                           y3="0.58058"
                           yFract="0.12944581"
                           z3="5.36441"
                           zFract="0.24871563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3906"
                           xFract="0.14735214"
                           y3="2.83463"
                           yFract="0.63200762"
                           z3="5.55536"
                           zFract="0.2503007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67573"
                           xFract="0.64564293"
                           y3="0.5851"
                           yFract="0.13045359"
                           z3="5.52423"
                           zFract="0.24888164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97962"
                           xFract="0.64613128"
                           y3="2.85042"
                           yFract="0.63552815"
                           z3="5.68697"
                           zFract="0.24900904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30243"
                           xFract="0.31013828"
                           y3="1.21543"
                           yFract="0.27099163"
                           z3="7.69141"
                           zFract="0.35397324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60639"
                           xFract="0.30987827"
                           y3="3.48761"
                           yFract="0.77759569"
                           z3="7.84814"
                           zFract="0.35380561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89329"
                           xFract="0.80736509"
                           y3="1.2484"
                           yFract="0.27834261"
                           z3="7.68909"
                           zFract="0.34633283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1681"
                           xFract="0.80515237"
                           y3="3.48742"
                           yFract="0.77755333"
                           z3="7.99471"
                           zFract="0.3533248"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.76551"
                           xFract="0.46095089"
                           y3="4.14507"
                           yFract="0.92418263"
                           z3="10.14655"
                           zFract="0.45773202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.58403"
                           xFract="0.47734649"
                           y3="1.94081"
                           yFract="0.43272198"
                           z3="8.52227"
                           zFract="0.38823841"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25562"
                           xFract="-0.03504573"
                           y3="4.24197"
                           yFract="0.9457874"
                           z3="8.50808"
                           zFract="0.38755931"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10599"
                           xFract="0.96536668"
                           y3="1.93674"
                           yFract="0.43181453"
                           z3="8.6573"
                           zFract="0.38733467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12268"
                           xFract="0.15256617"
                           y3="0.58058"
                           yFract="0.12944581"
                           z3="5.3620"
                           zFract="0.24860696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38915"
                           xFract="0.14707404"
                           y3="2.83461"
                           yFract="0.63200316"
                           z3="5.55413"
                           zFract="0.25024692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67482"
                           xFract="0.64548811"
                           y3="0.58491"
                           yFract="0.13041123"
                           z3="5.52261"
                           zFract="0.2488082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9784"
                           xFract="0.64583878"
                           y3="2.85093"
                           yFract="0.63564186"
                           z3="5.68518"
                           zFract="0.24892731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30034"
                           xFract="0.30970867"
                           y3="1.21566"
                           yFract="0.27104292"
                           z3="7.68827"
                           zFract="0.35383084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60235"
                           xFract="0.30891508"
                           y3="3.48925"
                           yFract="0.77796135"
                           z3="7.84514"
                           zFract="0.35367308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88849"
                           xFract="0.80626608"
                           y3="1.24994"
                           yFract="0.27868597"
                           z3="7.68622"
                           zFract="0.34620879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16792"
                           xFract="0.80482659"
                           y3="3.49004"
                           yFract="0.77813749"
                           z3="7.99289"
                           zFract="0.35323513"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.76325"
                           xFract="0.45995976"
                           y3="4.15006"
                           yFract="0.9252952"
                           z3="10.14275"
                           zFract="0.45755104"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5805"
                           xFract="0.47650744"
                           y3="1.94222"
                           yFract="0.43303635"
                           z3="8.51984"
                           zFract="0.38813167"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25246"
                           xFract="-0.03562555"
                           y3="4.24169"
                           yFract="0.94572498"
                           z3="8.50363"
                           zFract="0.38735908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10331"
                           xFract="0.96468196"
                           y3="1.93824"
                           yFract="0.43214897"
                           z3="8.65511"
                           zFract="0.38723664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11968"
                           xFract="0.15186956"
                           y3="0.58163"
                           yFract="0.12967992"
                           z3="5.36249"
                           zFract="0.24863697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3877"
                           xFract="0.14680815"
                           y3="2.83448"
                           yFract="0.63197417"
                           z3="5.55412"
                           zFract="0.25025085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6739"
                           xFract="0.64533135"
                           y3="0.58472"
                           yFract="0.13036886"
                           z3="5.52268"
                           zFract="0.24881447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97704"
                           xFract="0.64545702"
                           y3="2.8520"
                           yFract="0.63588042"
                           z3="5.68393"
                           zFract="0.24887051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29763"
                           xFract="0.30885157"
                           y3="1.21866"
                           yFract="0.27171179"
                           z3="7.68549"
                           zFract="0.35370257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59957"
                           xFract="0.30815439"
                           y3="3.49126"
                           yFract="0.7784095"
                           z3="7.84291"
                           zFract="0.3535726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88675"
                           xFract="0.80590414"
                           y3="1.25017"
                           yFract="0.27873725"
                           z3="7.68292"
                           zFract="0.34605783"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16303"
                           xFract="0.80377681"
                           y3="3.49098"
                           yFract="0.77834707"
                           z3="7.99259"
                           zFract="0.35323353"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.75877"
                           xFract="0.4589104"
                           y3="4.15171"
                           yFract="0.92566308"
                           z3="10.14103"
                           zFract="0.45748011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.57674"
                           xFract="0.47556062"
                           y3="1.9442"
                           yFract="0.43347781"
                           z3="8.51465"
                           zFract="0.38789451"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25043"
                           xFract="-0.03611019"
                           y3="4.24252"
                           yFract="0.94591003"
                           z3="8.49978"
                           zFract="0.38718203"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10049"
                           xFract="0.96383469"
                           y3="1.94096"
                           yFract="0.43275542"
                           z3="8.65247"
                           zFract="0.38711576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11558"
                           xFract="0.1509181"
                           y3="0.58306"
                           yFract="0.12999875"
                           z3="5.36317"
                           zFract="0.24867847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38571"
                           xFract="0.14644341"
                           y3="2.8343"
                           yFract="0.63193404"
                           z3="5.5541"
                           zFract="0.25025595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67264"
                           xFract="0.64511774"
                           y3="0.58445"
                           yFract="0.13030867"
                           z3="5.52278"
                           zFract="0.24882327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97518"
                           xFract="0.64493527"
                           y3="2.85346"
                           yFract="0.63620594"
                           z3="5.68222"
                           zFract="0.24879281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29391"
                           xFract="0.30767592"
                           y3="1.22277"
                           yFract="0.27262816"
                           z3="7.68168"
                           zFract="0.3535268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59578"
                           xFract="0.30711625"
                           y3="3.49401"
                           yFract="0.77902263"
                           z3="7.83986"
                           zFract="0.35343514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88438"
                           xFract="0.80541263"
                           y3="1.25047"
                           yFract="0.27880413"
                           z3="7.6784"
                           zFract="0.34585106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15634"
                           xFract="0.80234017"
                           y3="3.49227"
                           yFract="0.77863469"
                           z3="7.9922"
                           zFract="0.35323229"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.75263"
                           xFract="0.45747346"
                           y3="4.15396"
                           yFract="0.92616474"
                           z3="10.13867"
                           zFract="0.4573828"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5716"
                           xFract="0.47426482"
                           y3="1.94692"
                           yFract="0.43408426"
                           z3="8.50755"
                           zFract="0.38757003"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24764"
                           xFract="-0.03677619"
                           y3="4.24366"
                           yFract="0.94616421"
                           z3="8.4945"
                           zFract="0.38693922"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09664"
                           xFract="0.96267722"
                           y3="1.94468"
                           yFract="0.43358483"
                           z3="8.64887"
                           zFract="0.38695092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10738"
                           xFract="0.14901405"
                           y3="0.58593"
                           yFract="0.13063865"
                           z3="5.36452"
                           zFract="0.24876099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38173"
                           xFract="0.14571395"
                           y3="2.83394"
                           yFract="0.63185377"
                           z3="5.55407"
                           zFract="0.25026662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67012"
                           xFract="0.64469052"
                           y3="0.58391"
                           yFract="0.13018827"
                           z3="5.52297"
                           zFract="0.2488404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97145"
                           xFract="0.64388874"
                           y3="2.85639"
                           yFract="0.63685921"
                           z3="5.67881"
                           zFract="0.2486379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28649"
                           xFract="0.30532737"
                           y3="1.2310"
                           yFract="0.27446311"
                           z3="7.67406"
                           zFract="0.35317519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58818"
                           xFract="0.30503611"
                           y3="3.49951"
                           yFract="0.78024891"
                           z3="7.83376"
                           zFract="0.35316027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87963"
                           xFract="0.80442546"
                           y3="1.25109"
                           yFract="0.27894237"
                           z3="7.66937"
                           zFract="0.34543796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14296"
                           xFract="0.799468"
                           y3="3.49484"
                           yFract="0.77920769"
                           z3="7.9914"
                           zFract="0.35322888"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.74036"
                           xFract="0.45460154"
                           y3="4.15846"
                           yFract="0.92716806"
                           z3="10.13395"
                           zFract="0.45718814"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.56131"
                           xFract="0.47167239"
                           y3="1.95235"
                           yFract="0.43529493"
                           z3="8.49334"
                           zFract="0.38692066"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24208"
                           xFract="-0.03810432"
                           y3="4.24594"
                           yFract="0.94667255"
                           z3="8.48395"
                           zFract="0.38645403"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08893"
                           xFract="0.96036146"
                           y3="1.95211"
                           yFract="0.43524142"
                           z3="8.64165"
                           zFract="0.38662034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11105"
                           xFract="0.14986573"
                           y3="0.58465"
                           yFract="0.13035326"
                           z3="5.36391"
                           zFract="0.24872378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38351"
                           xFract="0.1460403"
                           y3="2.8341"
                           yFract="0.63188945"
                           z3="5.55409"
                           zFract="0.25026216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67125"
                           xFract="0.64488233"
                           y3="0.58415"
                           yFract="0.13024178"
                           z3="5.52288"
                           zFract="0.2488325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97312"
                           xFract="0.6443571"
                           y3="2.85508"
                           yFract="0.63656714"
                           z3="5.68034"
                           zFract="0.24870741"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28981"
                           xFract="0.30637793"
                           y3="1.22732"
                           yFract="0.27364262"
                           z3="7.67747"
                           zFract="0.35333253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59158"
                           xFract="0.30596664"
                           y3="3.49705"
                           yFract="0.77970043"
                           z3="7.83649"
                           zFract="0.35328329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88175"
                           xFract="0.80486642"
                           y3="1.25081"
                           yFract="0.27887994"
                           z3="7.67342"
                           zFract="0.34562327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14895"
                           xFract="0.80075376"
                           y3="3.49369"
                           yFract="0.77895129"
                           z3="7.99175"
                           zFract="0.35323002"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.74586"
                           xFract="0.45588808"
                           y3="4.15645"
                           yFract="0.92671991"
                           z3="10.13606"
                           zFract="0.45727511"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.56591"
                           xFract="0.47283159"
                           y3="1.94992"
                           yFract="0.43475314"
                           z3="8.4997"
                           zFract="0.38721132"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24457"
                           xFract="-0.03750965"
                           y3="4.24492"
                           yFract="0.94644513"
                           z3="8.48868"
                           zFract="0.38667157"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09238"
                           xFract="0.96139828"
                           y3="1.94878"
                           yFract="0.43449897"
                           z3="8.64488"
                           zFract="0.38676824"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11029"
                           xFract="0.14967215"
                           y3="0.58507"
                           yFract="0.1304469"
                           z3="5.36207"
                           zFract="0.24863852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38135"
                           xFract="0.14557718"
                           y3="2.83451"
                           yFract="0.63198086"
                           z3="5.55307"
                           zFract="0.25021962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66715"
                           xFract="0.64407524"
                           y3="0.58428"
                           yFract="0.13027076"
                           z3="5.52159"
                           zFract="0.24878329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97032"
                           xFract="0.64358476"
                           y3="2.85716"
                           yFract="0.63703089"
                           z3="5.67935"
                           zFract="0.24866534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28431"
                           xFract="0.30502364"
                           y3="1.22994"
                           yFract="0.27422678"
                           z3="7.67388"
                           zFract="0.35317476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59012"
                           xFract="0.30545226"
                           y3="3.49914"
                           yFract="0.78016642"
                           z3="7.8333"
                           zFract="0.3531336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87779"
                           xFract="0.80373877"
                           y3="1.25407"
                           yFract="0.27960679"
                           z3="7.67247"
                           zFract="0.34558446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14105"
                           xFract="0.79879554"
                           y3="3.49757"
                           yFract="0.77981637"
                           z3="7.9917"
                           zFract="0.35324398"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.74024"
                           xFract="0.45463498"
                           y3="4.15795"
                           yFract="0.92705435"
                           z3="10.1361"
                           zFract="0.45729071"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.56349"
                           xFract="0.47213383"
                           y3="1.95199"
                           yFract="0.43521467"
                           z3="8.49267"
                           zFract="0.38688338"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23971"
                           xFract="-0.03875465"
                           y3="4.24767"
                           yFract="0.94705827"
                           z3="8.4861"
                           zFract="0.38655935"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08738"
                           xFract="0.96027726"
                           y3="1.95017"
                           yFract="0.43480888"
                           z3="8.64275"
                           zFract="0.38667992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10961"
                           xFract="0.14949848"
                           y3="0.58545"
                           yFract="0.13053162"
                           z3="5.36042"
                           zFract="0.24856205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3794"
                           xFract="0.1451602"
                           y3="2.83487"
                           yFract="0.63206113"
                           z3="5.55215"
                           zFract="0.25018127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66348"
                           xFract="0.64335351"
                           y3="0.58439"
                           yFract="0.13029529"
                           z3="5.52043"
                           zFract="0.248739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96782"
                           xFract="0.64289487"
                           y3="2.85902"
                           yFract="0.6374456"
                           z3="5.67846"
                           zFract="0.24862748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27937"
                           xFract="0.30380871"
                           y3="1.23228"
                           yFract="0.2747485"
                           z3="7.67065"
                           zFract="0.35303281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58882"
                           xFract="0.30499325"
                           y3="3.50101"
                           yFract="0.78058335"
                           z3="7.83044"
                           zFract="0.35299938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87423"
                           xFract="0.80272511"
                           y3="1.2570"
                           yFract="0.28026006"
                           z3="7.67162"
                           zFract="0.34554976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13395"
                           xFract="0.7970353"
                           y3="3.50106"
                           yFract="0.7805945"
                           z3="7.99165"
                           zFract="0.35325628"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.73521"
                           xFract="0.45351371"
                           y3="4.15929"
                           yFract="0.92735311"
                           z3="10.13614"
                           zFract="0.45730487"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.56132"
                           xFract="0.47150884"
                           y3="1.95384"
                           yFract="0.43562714"
                           z3="8.48636"
                           zFract="0.38658904"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23534"
                           xFract="-0.03987271"
                           y3="4.25013"
                           yFract="0.94760675"
                           z3="8.48378"
                           zFract="0.38645847"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08289"
                           xFract="0.95927149"
                           y3="1.95141"
                           yFract="0.43508535"
                           z3="8.64083"
                           zFract="0.38660027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10779"
                           xFract="0.14906333"
                           y3="0.5862"
                           yFract="0.13069884"
                           z3="5.35746"
                           zFract="0.24842648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37602"
                           xFract="0.14424242"
                           y3="2.83725"
                           yFract="0.63259177"
                           z3="5.55057"
                           zFract="0.25011255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6604"
                           xFract="0.64259923"
                           y3="0.58582"
                           yFract="0.13061412"
                           z3="5.51846"
                           zFract="0.24865262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96479"
                           xFract="0.64232241"
                           y3="2.8589"
                           yFract="0.63741884"
                           z3="5.67751"
                           zFract="0.24859163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27285"
                           xFract="0.30231497"
                           y3="1.23438"
                           yFract="0.27521672"
                           z3="7.66819"
                           zFract="0.35293213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58206"
                           xFract="0.30311437"
                           y3="3.50616"
                           yFract="0.78173159"
                           z3="7.8284"
                           zFract="0.3529141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86989"
                           xFract="0.80172502"
                           y3="1.25845"
                           yFract="0.28058335"
                           z3="7.67035"
                           zFract="0.34549998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13063"
                           xFract="0.7957826"
                           y3="3.50656"
                           yFract="0.78182078"
                           z3="7.99297"
                           zFract="0.35331891"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72845"
                           xFract="0.45202911"
                           y3="4.16089"
                           yFract="0.92770985"
                           z3="10.13591"
                           zFract="0.45731086"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.55817"
                           xFract="0.47070661"
                           y3="1.95558"
                           yFract="0.43601509"
                           z3="8.48209"
                           zFract="0.38639389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22945"
                           xFract="-0.04134238"
                           y3="4.25311"
                           yFract="0.94827117"
                           z3="8.48215"
                           zFract="0.38639363"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07756"
                           xFract="0.95812555"
                           y3="1.95245"
                           yFract="0.43531723"
                           z3="8.6410"
                           zFract="0.38662193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10687"
                           xFract="0.14884326"
                           y3="0.58658"
                           yFract="0.13078357"
                           z3="5.35595"
                           zFract="0.24835731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37431"
                           xFract="0.14377855"
                           y3="2.83845"
                           yFract="0.63285932"
                           z3="5.54977"
                           zFract="0.25007776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65884"
                           xFract="0.64221768"
                           y3="0.58654"
                           yFract="0.13077465"
                           z3="5.51747"
                           zFract="0.24860924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96326"
                           xFract="0.64203328"
                           y3="2.85884"
                           yFract="0.63740547"
                           z3="5.67703"
                           zFract="0.24857352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26955"
                           xFract="0.30155815"
                           y3="1.23545"
                           yFract="0.27545528"
                           z3="7.66694"
                           zFract="0.35288093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57864"
                           xFract="0.30216442"
                           y3="3.50876"
                           yFract="0.78231129"
                           z3="7.82736"
                           zFract="0.35287059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86768"
                           xFract="0.80121669"
                           y3="1.25918"
                           yFract="0.28074611"
                           z3="7.66971"
                           zFract="0.34547497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12894"
                           xFract="0.79514601"
                           y3="3.50935"
                           yFract="0.78244283"
                           z3="7.99365"
                           zFract="0.35335119"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72502"
                           xFract="0.45127714"
                           y3="4.16169"
                           yFract="0.92788822"
                           z3="10.1358"
                           zFract="0.45731424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.55658"
                           xFract="0.47030037"
                           y3="1.95647"
                           yFract="0.43621352"
                           z3="8.47993"
                           zFract="0.38629515"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22647"
                           xFract="-0.04208621"
                           y3="4.25462"
                           yFract="0.94860784"
                           z3="8.48132"
                           zFract="0.38636057"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.07486"
                           xFract="0.95754469"
                           y3="1.95298"
                           yFract="0.4354354"
                           z3="8.64108"
                           zFract="0.38663261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10332"
                           xFract="0.14796925"
                           y3="0.58827"
                           yFract="0.13116037"
                           z3="5.35399"
                           zFract="0.24827232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37028"
                           xFract="0.14267736"
                           y3="2.84135"
                           yFract="0.6335059"
                           z3="5.54876"
                           zFract="0.25003692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65698"
                           xFract="0.64162152"
                           y3="0.58867"
                           yFract="0.13124955"
                           z3="5.51634"
                           zFract="0.24855777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96053"
                           xFract="0.64161433"
                           y3="2.85786"
                           yFract="0.63718696"
                           z3="5.67702"
                           zFract="0.24858256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26469"
                           xFract="0.30023541"
                           y3="1.2389"
                           yFract="0.27622449"
                           z3="7.6665"
                           zFract="0.35286844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57159"
                           xFract="0.30056822"
                           y3="3.51086"
                           yFract="0.7827795"
                           z3="7.82628"
                           zFract="0.35283651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86364"
                           xFract="0.79999583"
                           y3="1.26314"
                           yFract="0.28162903"
                           z3="7.66684"
                           zFract="0.34534469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12461"
                           xFract="0.79418562"
                           y3="3.51046"
                           yFract="0.78269032"
                           z3="7.99489"
                           zFract="0.3534203"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71755"
                           xFract="0.44966193"
                           y3="4.16323"
                           yFract="0.92823157"
                           z3="10.13408"
                           zFract="0.45725212"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.55122"
                           xFract="0.46896093"
                           y3="1.9592"
                           yFract="0.4368222"
                           z3="8.47766"
                           zFract="0.38619903"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22072"
                           xFract="-0.04360545"
                           y3="4.25829"
                           yFract="0.9494261"
                           z3="8.48326"
                           zFract="0.38646251"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06935"
                           xFract="0.95615182"
                           y3="1.95593"
                           yFract="0.43609313"
                           z3="8.64201"
                           zFract="0.38668743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09793"
                           xFract="0.14664288"
                           y3="0.59083"
                           yFract="0.13173115"
                           z3="5.35102"
                           zFract="0.24814356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36417"
                           xFract="0.14100744"
                           y3="2.84575"
                           yFract="0.63448693"
                           z3="5.54723"
                           zFract="0.24997507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65416"
                           xFract="0.6407176"
                           y3="0.5919"
                           yFract="0.13196971"
                           z3="5.51464"
                           zFract="0.24848036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95638"
                           xFract="0.64097639"
                           y3="2.85638"
                           yFract="0.63685698"
                           z3="5.6770"
                           zFract="0.24859606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25732"
                           xFract="0.29822749"
                           y3="1.24415"
                           yFract="0.27739503"
                           z3="7.66583"
                           zFract="0.35284935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5609"
                           xFract="0.29814836"
                           y3="3.51404"
                           yFract="0.78348851"
                           z3="7.82464"
                           zFract="0.35278472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85751"
                           xFract="0.79814435"
                           y3="1.26914"
                           yFract="0.28296679"
                           z3="7.66248"
                           zFract="0.34514679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11804"
                           xFract="0.79272886"
                           y3="3.51214"
                           yFract="0.78306489"
                           z3="7.99679"
                           zFract="0.35352603"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70623"
                           xFract="0.44721356"
                           y3="4.16557"
                           yFract="0.9287533"
                           z3="10.13149"
                           zFract="0.45715876"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.54308"
                           xFract="0.46692521"
                           y3="1.96336"
                           yFract="0.43774971"
                           z3="8.47421"
                           zFract="0.3860529"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21199"
                           xFract="-0.04591183"
                           y3="4.26386"
                           yFract="0.95066799"
                           z3="8.4862"
                           zFract="0.38661701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06099"
                           xFract="0.95403914"
                           y3="1.9604"
                           yFract="0.43708975"
                           z3="8.64341"
                           zFract="0.3867701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09923"
                           xFract="0.14696307"
                           y3="0.59021"
                           yFract="0.13159291"
                           z3="5.35173"
                           zFract="0.24817432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36564"
                           xFract="0.14140936"
                           y3="2.84469"
                           yFract="0.63425059"
                           z3="5.5476"
                           zFract="0.24999004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65484"
                           xFract="0.6409357"
                           y3="0.59112"
                           yFract="0.1317958"
                           z3="5.51505"
                           zFract="0.24849903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95738"
                           xFract="0.64112973"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.6770"
                           zFract="0.24859257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2591"
                           xFract="0.29871267"
                           y3="1.24288"
                           yFract="0.27711187"
                           z3="7.66599"
                           zFract="0.35285388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56348"
                           xFract="0.29873267"
                           y3="3.51327"
                           yFract="0.78331683"
                           z3="7.82504"
                           zFract="0.35279742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85899"
                           xFract="0.79859152"
                           y3="1.26769"
                           yFract="0.2826435"
                           z3="7.66353"
                           zFract="0.34519444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11962"
                           xFract="0.79307875"
                           y3="3.51174"
                           yFract="0.78297571"
                           z3="7.99633"
                           zFract="0.35350045"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70896"
                           xFract="0.44780355"
                           y3="4.16501"
                           yFract="0.92862844"
                           z3="10.13211"
                           zFract="0.45718105"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.54505"
                           xFract="0.46741713"
                           y3="1.96236"
                           yFract="0.43752676"
                           z3="8.47504"
                           zFract="0.38608802"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2141"
                           xFract="-0.04535508"
                           y3="4.26252"
                           yFract="0.95036922"
                           z3="8.48549"
                           zFract="0.38657969"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0630"
                           xFract="0.95454768"
                           y3="1.95932"
                           yFract="0.43684896"
                           z3="8.64307"
                           zFract="0.38675007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09662"
                           xFract="0.14632188"
                           y3="0.59144"
                           yFract="0.13186715"
                           z3="5.35308"
                           zFract="0.24824345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36212"
                           xFract="0.14058113"
                           y3="2.84602"
                           yFract="0.63454712"
                           z3="5.54817"
                           zFract="0.25002485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64987"
                           xFract="0.63981159"
                           y3="0.59259"
                           yFract="0.13212356"
                           z3="5.51592"
                           zFract="0.24855193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95419"
                           xFract="0.6401043"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.67651"
                           zFract="0.24857253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25421"
                           xFract="0.2975485"
                           y3="1.24485"
                           yFract="0.2775511"
                           z3="7.66594"
                           zFract="0.35286234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55767"
                           xFract="0.2973562"
                           y3="3.51555"
                           yFract="0.78382518"
                           z3="7.82505"
                           zFract="0.35281085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85353"
                           xFract="0.79735935"
                           y3="1.26928"
                           yFract="0.282998"
                           z3="7.66241"
                           zFract="0.34515474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11207"
                           xFract="0.79144474"
                           y3="3.51331"
                           yFract="0.78332575"
                           z3="7.99671"
                           zFract="0.35353753"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70014"
                           xFract="0.445703"
                           y3="4.16857"
                           yFract="0.92942218"
                           z3="10.12847"
                           zFract="0.45702893"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.53787"
                           xFract="0.46566363"
                           y3="1.96565"
                           yFract="0.43826029"
                           z3="8.47575"
                           zFract="0.38613672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20789"
                           xFract="-0.04725757"
                           y3="4.26884"
                           yFract="0.95177832"
                           z3="8.48893"
                           zFract="0.38674925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05667"
                           xFract="0.95294185"
                           y3="1.96276"
                           yFract="0.43761594"
                           z3="8.6448"
                           zFract="0.38684416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09493"
                           xFract="0.14590741"
                           y3="0.59223"
                           yFract="0.13204329"
                           z3="5.35394"
                           zFract="0.24828755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35984"
                           xFract="0.14004483"
                           y3="2.84688"
                           yFract="0.63473887"
                           z3="5.54854"
                           zFract="0.25004744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64666"
                           xFract="0.63908549"
                           y3="0.59354"
                           yFract="0.13233537"
                           z3="5.51649"
                           zFract="0.24858649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95213"
                           xFract="0.63944283"
                           y3="2.86279"
                           yFract="0.63828616"
                           z3="5.67619"
                           zFract="0.24855943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25105"
                           xFract="0.29679653"
                           y3="1.24612"
                           yFract="0.27783426"
                           z3="7.66591"
                           zFract="0.35286793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55391"
                           xFract="0.29646602"
                           y3="3.51702"
                           yFract="0.78415293"
                           z3="7.82505"
                           zFract="0.35281924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8500"
                           xFract="0.79656251"
                           y3="1.27031"
                           yFract="0.28322765"
                           z3="7.66169"
                           zFract="0.34512925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10719"
                           xFract="0.79038801"
                           y3="3.51433"
                           yFract="0.78355317"
                           z3="7.99696"
                           zFract="0.3535617"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69444"
                           xFract="0.44434558"
                           y3="4.17087"
                           yFract="0.92993499"
                           z3="10.12611"
                           zFract="0.45693026"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.53324"
                           xFract="0.46453307"
                           y3="1.96777"
                           yFract="0.43873297"
                           z3="8.47621"
                           zFract="0.38616823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20388"
                           xFract="-0.04848595"
                           y3="4.27292"
                           yFract="0.952688"
                           z3="8.49115"
                           zFract="0.38685867"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05258"
                           xFract="0.95190458"
                           y3="1.96498"
                           yFract="0.43811091"
                           z3="8.64591"
                           zFract="0.38690459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09198"
                           xFract="0.14515273"
                           y3="0.59389"
                           yFract="0.1324134"
                           z3="5.35628"
                           zFract="0.24840362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3587"
                           xFract="0.13984998"
                           y3="2.84665"
                           yFract="0.63468759"
                           z3="5.5508"
                           zFract="0.25015767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64344"
                           xFract="0.63834747"
                           y3="0.59458"
                           yFract="0.13256724"
                           z3="5.51795"
                           zFract="0.24866288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94949"
                           xFract="0.63849152"
                           y3="2.86676"
                           yFract="0.6391713"
                           z3="5.67559"
                           zFract="0.24853213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24515"
                           xFract="0.29543043"
                           y3="1.24815"
                           yFract="0.27828687"
                           z3="7.66688"
                           zFract="0.3529273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54707"
                           xFract="0.29488043"
                           y3="3.51939"
                           yFract="0.78468135"
                           z3="7.82674"
                           zFract="0.3529147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84384"
                           xFract="0.79531829"
                           y3="1.27079"
                           yFract="0.28333467"
                           z3="7.66492"
                           zFract="0.34529852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10508"
                           xFract="0.78959582"
                           y3="3.51779"
                           yFract="0.78432461"
                           z3="7.99698"
                           zFract="0.35356295"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68894"
                           xFract="0.44282692"
                           y3="4.17497"
                           yFract="0.93084912"
                           z3="10.12663"
                           zFract="0.4569638"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52848"
                           xFract="0.46343179"
                           y3="1.9694"
                           yFract="0.43909639"
                           z3="8.47886"
                           zFract="0.38630419"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19846"
                           xFract="-0.04985254"
                           y3="4.27579"
                           yFract="0.95332789"
                           z3="8.49098"
                           zFract="0.38686151"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04828"
                           xFract="0.95096331"
                           y3="1.96597"
                           yFract="0.43833164"
                           z3="8.64574"
                           zFract="0.38690733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09131"
                           xFract="0.1449821"
                           y3="0.59426"
                           yFract="0.1324959"
                           z3="5.35681"
                           zFract="0.24842993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35844"
                           xFract="0.13980526"
                           y3="2.8466"
                           yFract="0.63467644"
                           z3="5.55132"
                           zFract="0.25018302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64271"
                           xFract="0.63818079"
                           y3="0.59481"
                           yFract="0.13261853"
                           z3="5.51827"
                           zFract="0.24867969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94889"
                           xFract="0.63827557"
                           y3="2.86766"
                           yFract="0.63937197"
                           z3="5.67546"
                           zFract="0.24852622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24382"
                           xFract="0.29512221"
                           y3="1.24861"
                           yFract="0.27838943"
                           z3="7.66709"
                           zFract="0.35294027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54552"
                           xFract="0.2945208"
                           y3="3.51993"
                           yFract="0.78480174"
                           z3="7.82712"
                           zFract="0.35293619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84244"
                           xFract="0.79503541"
                           y3="1.2709"
                           yFract="0.2833592"
                           z3="7.66565"
                           zFract="0.3453368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10461"
                           xFract="0.78941832"
                           y3="3.51857"
                           yFract="0.78449852"
                           z3="7.99699"
                           zFract="0.35356348"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68769"
                           xFract="0.44248197"
                           y3="4.1759"
                           yFract="0.93105647"
                           z3="10.12675"
                           zFract="0.45697152"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5274"
                           xFract="0.4631819"
                           y3="1.96977"
                           yFract="0.43917888"
                           z3="8.47946"
                           zFract="0.38633498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19723"
                           xFract="-0.05016253"
                           y3="4.27644"
                           yFract="0.95347282"
                           z3="8.49094"
                           zFract="0.38686208"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04731"
                           xFract="0.95075135"
                           y3="1.96619"
                           yFract="0.43838069"
                           z3="8.6457"
                           zFract="0.38690787"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08735"
                           xFract="0.14395663"
                           y3="0.5966"
                           yFract="0.13301762"
                           z3="5.35883"
                           zFract="0.24853269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35754"
                           xFract="0.13964237"
                           y3="2.8465"
                           yFract="0.63465415"
                           z3="5.55312"
                           zFract="0.25027065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64154"
                           xFract="0.63781355"
                           y3="0.59608"
                           yFract="0.13290168"
                           z3="5.51908"
                           zFract="0.24871913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94687"
                           xFract="0.63771845"
                           y3="2.86916"
                           yFract="0.63970641"
                           z3="5.67657"
                           zFract="0.24858188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23873"
                           xFract="0.29394603"
                           y3="1.25034"
                           yFract="0.27877515"
                           z3="7.6689"
                           zFract="0.35303741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54181"
                           xFract="0.29374136"
                           y3="3.52049"
                           yFract="0.7849266"
                           z3="7.82925"
                           zFract="0.35304639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83634"
                           xFract="0.79333189"
                           y3="1.27562"
                           yFract="0.28441157"
                           z3="7.66853"
                           zFract="0.34548231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10051"
                           xFract="0.7884613"
                           y3="3.52005"
                           yFract="0.7848285"
                           z3="7.99633"
                           zFract="0.35354172"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68533"
                           xFract="0.4415848"
                           y3="4.17987"
                           yFract="0.93194162"
                           z3="10.1287"
                           zFract="0.45706364"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52311"
                           xFract="0.46220258"
                           y3="1.97112"
                           yFract="0.43947988"
                           z3="8.48267"
                           zFract="0.38649645"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19215"
                           xFract="-0.05120906"
                           y3="4.27702"
                           yFract="0.95360213"
                           z3="8.49161"
                           zFract="0.38690736"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.04295"
                           xFract="0.94973628"
                           y3="1.96774"
                           yFract="0.43872628"
                           z3="8.64481"
                           zFract="0.3868759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08368"
                           xFract="0.14300722"
                           y3="0.59876"
                           yFract="0.13349922"
                           z3="5.3607"
                           zFract="0.24862784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35671"
                           xFract="0.13949191"
                           y3="2.84641"
                           yFract="0.63463408"
                           z3="5.55478"
                           zFract="0.25035147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64045"
                           xFract="0.63747288"
                           y3="0.59725"
                           yFract="0.13316255"
                           z3="5.51982"
                           zFract="0.24875522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9450"
                           xFract="0.63720255"
                           y3="2.87055"
                           yFract="0.64001632"
                           z3="5.67761"
                           zFract="0.24863399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23402"
                           xFract="0.29285775"
                           y3="1.25194"
                           yFract="0.27913188"
                           z3="7.67056"
                           zFract="0.35312659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53838"
                           xFract="0.29301937"
                           y3="3.52102"
                           yFract="0.78504477"
                           z3="7.83123"
                           zFract="0.35314876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83068"
                           xFract="0.79175231"
                           y3="1.27999"
                           yFract="0.2853859"
                           z3="7.67119"
                           zFract="0.34561676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09672"
                           xFract="0.78757643"
                           y3="3.52142"
                           yFract="0.78513395"
                           z3="7.99573"
                           zFract="0.35352208"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68315"
                           xFract="0.44075463"
                           y3="4.18355"
                           yFract="0.93276211"
                           z3="10.13051"
                           zFract="0.45714912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51913"
                           xFract="0.46129431"
                           y3="1.97237"
                           yFract="0.43975858"
                           z3="8.48563"
                           zFract="0.38664541"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18745"
                           xFract="-0.05217768"
                           y3="4.27756"
                           yFract="0.95372253"
                           z3="8.49224"
                           zFract="0.38694973"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03892"
                           xFract="0.94879724"
                           y3="1.96918"
                           yFract="0.43904734"
                           z3="8.64399"
                           zFract="0.38684646"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08026"
                           xFract="0.14214057"
                           y3="0.60061"
                           yFract="0.13391169"
                           z3="5.36219"
                           zFract="0.24870487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35515"
                           xFract="0.1390737"
                           y3="2.84746"
                           yFract="0.63486819"
                           z3="5.55517"
                           zFract="0.2503726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63964"
                           xFract="0.63719078"
                           y3="0.59838"
                           yFract="0.13341449"
                           z3="5.51965"
                           zFract="0.24874765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94295"
                           xFract="0.63670072"
                           y3="2.8715"
                           yFract="0.64022813"
                           z3="5.67909"
                           zFract="0.2487081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23005"
                           xFract="0.29204359"
                           y3="1.25236"
                           yFract="0.27922553"
                           z3="7.67255"
                           zFract="0.35323117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53418"
                           xFract="0.2918109"
                           y3="3.52459"
                           yFract="0.78584074"
                           z3="7.83458"
                           zFract="0.35331287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8255"
                           xFract="0.79057316"
                           y3="1.28159"
                           yFract="0.28574263"
                           z3="7.67291"
                           zFract="0.34571013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09051"
                           xFract="0.78608487"
                           y3="3.52404"
                           yFract="0.78571811"
                           z3="7.99458"
                           zFract="0.3534814"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68048"
                           xFract="0.43982973"
                           y3="4.18723"
                           yFract="0.9335826"
                           z3="10.13423"
                           zFract="0.45732608"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51225"
                           xFract="0.45971209"
                           y3="1.97464"
                           yFract="0.4402647"
                           z3="8.49132"
                           zFract="0.38692975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18245"
                           xFract="-0.05317431"
                           y3="4.27783"
                           yFract="0.95378273"
                           z3="8.49256"
                           zFract="0.38697879"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03289"
                           xFract="0.94722387"
                           y3="1.97285"
                           yFract="0.4398656"
                           z3="8.64477"
                           zFract="0.38689451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07913"
                           xFract="0.14185325"
                           y3="0.60123"
                           yFract="0.13404993"
                           z3="5.36268"
                           zFract="0.2487302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35463"
                           xFract="0.1389343"
                           y3="2.84781"
                           yFract="0.63494622"
                           z3="5.5553"
                           zFract="0.25037965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63938"
                           xFract="0.63709942"
                           y3="0.59875"
                           yFract="0.13349699"
                           z3="5.5196"
                           zFract="0.24874543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94228"
                           xFract="0.63653676"
                           y3="2.87181"
                           yFract="0.64029725"
                           z3="5.67958"
                           zFract="0.24873262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22874"
                           xFract="0.29177478"
                           y3="1.2525"
                           yFract="0.27925674"
                           z3="7.6732"
                           zFract="0.35326537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53279"
                           xFract="0.29141112"
                           y3="3.52577"
                           yFract="0.78610383"
                           z3="7.83569"
                           zFract="0.35336724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82378"
                           xFract="0.79018177"
                           y3="1.28212"
                           yFract="0.2858608"
                           z3="7.67347"
                           zFract="0.34574061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08846"
                           xFract="0.78559192"
                           y3="3.52491"
                           yFract="0.78591208"
                           z3="7.9942"
                           zFract="0.35346794"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.6796"
                           xFract="0.43952522"
                           y3="4.18844"
                           yFract="0.93385238"
                           z3="10.13546"
                           zFract="0.45738459"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50997"
                           xFract="0.459188"
                           y3="1.97539"
                           yFract="0.44043192"
                           z3="8.4932"
                           zFract="0.38702372"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18079"
                           xFract="-0.05350412"
                           y3="4.27791"
                           yFract="0.95380057"
                           z3="8.49267"
                           zFract="0.38698863"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0309"
                           xFract="0.94670365"
                           y3="1.97407"
                           yFract="0.44013761"
                           z3="8.64502"
                           zFract="0.38691"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08071"
                           xFract="0.14220647"
                           y3="0.6008"
                           yFract="0.13395405"
                           z3="5.36239"
                           zFract="0.24871269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35329"
                           xFract="0.13852419"
                           y3="2.84917"
                           yFract="0.63524945"
                           z3="5.55433"
                           zFract="0.25033551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63742"
                           xFract="0.63666052"
                           y3="0.59929"
                           yFract="0.13361738"
                           z3="5.51869"
                           zFract="0.24870727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94095"
                           xFract="0.63616412"
                           y3="2.87285"
                           yFract="0.64052913"
                           z3="5.67972"
                           zFract="0.24874132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2274"
                           xFract="0.29118253"
                           y3="1.2555"
                           yFract="0.27992562"
                           z3="7.67462"
                           zFract="0.35333118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52991"
                           xFract="0.29079436"
                           y3="3.52631"
                           yFract="0.78622423"
                           z3="7.8377"
                           zFract="0.35346942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8216"
                           xFract="0.78990248"
                           y3="1.28084"
                           yFract="0.28557541"
                           z3="7.67427"
                           zFract="0.34578676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0861"
                           xFract="0.78505015"
                           y3="3.52568"
                           yFract="0.78608376"
                           z3="7.99365"
                           zFract="0.35344753"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67799"
                           xFract="0.43927615"
                           y3="4.18788"
                           yFract="0.93372753"
                           z3="10.13933"
                           zFract="0.45757264"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50591"
                           xFract="0.45812432"
                           y3="1.9779"
                           yFract="0.44099155"
                           z3="8.49537"
                           zFract="0.38713356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17803"
                           xFract="-0.05410323"
                           y3="4.2785"
                           yFract="0.95393211"
                           z3="8.49281"
                           zFract="0.38700221"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02799"
                           xFract="0.94584341"
                           y3="1.97675"
                           yFract="0.44073514"
                           z3="8.64627"
                           zFract="0.38697286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08068"
                           xFract="0.14219956"
                           y3="0.60081"
                           yFract="0.13395628"
                           z3="5.3624"
                           zFract="0.24871323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35331"
                           xFract="0.13853028"
                           y3="2.84915"
                           yFract="0.63524499"
                           z3="5.55434"
                           zFract="0.25033596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63746"
                           xFract="0.63666937"
                           y3="0.59928"
                           yFract="0.13361515"
                           z3="5.5187"
                           zFract="0.24870765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94098"
                           xFract="0.63617214"
                           y3="2.87283"
                           yFract="0.64052467"
                           z3="5.67971"
                           zFract="0.2487408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22742"
                           xFract="0.29119195"
                           y3="1.25545"
                           yFract="0.27991447"
                           z3="7.6746"
                           zFract="0.35333026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52996"
                           xFract="0.29080513"
                           y3="3.5263"
                           yFract="0.786222"
                           z3="7.83766"
                           zFract="0.35346741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82164"
                           xFract="0.78990688"
                           y3="1.28087"
                           yFract="0.2855821"
                           z3="7.67425"
                           zFract="0.34578565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08614"
                           xFract="0.78505899"
                           y3="3.52567"
                           yFract="0.78608153"
                           z3="7.99366"
                           zFract="0.35344791"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67802"
                           xFract="0.43928084"
                           y3="4.18789"
                           yFract="0.93372976"
                           z3="10.13926"
                           zFract="0.45756924"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50599"
                           xFract="0.45814423"
                           y3="1.97786"
                           yFract="0.44098263"
                           z3="8.49534"
                           zFract="0.38713198"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17808"
                           xFract="-0.05409246"
                           y3="4.27849"
                           yFract="0.95392988"
                           z3="8.49281"
                           zFract="0.38700209"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02804"
                           xFract="0.94585863"
                           y3="1.9767"
                           yFract="0.44072399"
                           z3="8.64624"
                           zFract="0.38697139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0819"
                           xFract="0.14247429"
                           y3="0.60046"
                           yFract="0.13387825"
                           z3="5.36258"
                           zFract="0.24871878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35258"
                           xFract="0.13826143"
                           y3="2.8503"
                           yFract="0.63550139"
                           z3="5.55362"
                           zFract="0.2503022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6369"
                           xFract="0.63647114"
                           y3="0.60009"
                           yFract="0.13379575"
                           z3="5.51873"
                           zFract="0.24870932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94035"
                           xFract="0.63613142"
                           y3="2.8721"
                           yFract="0.64036191"
                           z3="5.67992"
                           zFract="0.24875374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22574"
                           xFract="0.29070945"
                           y3="1.25687"
                           yFract="0.28023108"
                           z3="7.67537"
                           zFract="0.35336904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53033"
                           xFract="0.29087"
                           y3="3.52636"
                           yFract="0.78623537"
                           z3="7.83831"
                           zFract="0.35349689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82104"
                           xFract="0.78973424"
                           y3="1.28138"
                           yFract="0.28569581"
                           z3="7.67437"
                           zFract="0.34579219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08455"
                           xFract="0.78475937"
                           y3="3.5256"
                           yFract="0.78606592"
                           z3="7.99366"
                           zFract="0.35345261"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67634"
                           xFract="0.43901047"
                           y3="4.1874"
                           yFract="0.93362051"
                           z3="10.13912"
                           zFract="0.4575683"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50548"
                           xFract="0.45794124"
                           y3="1.9788"
                           yFract="0.44119221"
                           z3="8.49562"
                           zFract="0.38714508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17663"
                           xFract="-0.05441943"
                           y3="4.27891"
                           yFract="0.95402353"
                           z3="8.49381"
                           zFract="0.38705272"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02713"
                           xFract="0.94563494"
                           y3="1.97713"
                           yFract="0.44081987"
                           z3="8.64704"
                           zFract="0.38701101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0819"
                           xFract="0.14247429"
                           y3="0.60046"
                           yFract="0.13387825"
                           z3="5.36258"
                           zFract="0.24871878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35258"
                           xFract="0.13826143"
                           y3="2.8503"
                           yFract="0.63550139"
                           z3="5.55362"
                           zFract="0.2503022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6369"
                           xFract="0.63647114"
                           y3="0.60009"
                           yFract="0.13379575"
                           z3="5.51873"
                           zFract="0.24870932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94035"
                           xFract="0.63613142"
                           y3="2.8721"
                           yFract="0.64036191"
                           z3="5.67992"
                           zFract="0.24875374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22574"
                           xFract="0.29070945"
                           y3="1.25687"
                           yFract="0.28023108"
                           z3="7.67537"
                           zFract="0.35336904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53033"
                           xFract="0.29087"
                           y3="3.52636"
                           yFract="0.78623537"
                           z3="7.83831"
                           zFract="0.35349689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82104"
                           xFract="0.78973424"
                           y3="1.28138"
                           yFract="0.28569581"
                           z3="7.67437"
                           zFract="0.34579219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08455"
                           xFract="0.78475937"
                           y3="3.5256"
                           yFract="0.78606592"
                           z3="7.99366"
                           zFract="0.35345261"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67634"
                           xFract="0.43900936"
                           y3="4.18741"
                           yFract="0.93362273"
                           z3="10.13912"
                           zFract="0.45756828"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50548"
                           xFract="0.45794124"
                           y3="1.9788"
                           yFract="0.44119221"
                           z3="8.49562"
                           zFract="0.38714508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17663"
                           xFract="-0.05441943"
                           y3="4.27891"
                           yFract="0.95402353"
                           z3="8.49381"
                           zFract="0.38705272"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02713"
                           xFract="0.94563494"
                           y3="1.97713"
                           yFract="0.44081987"
                           z3="8.64704"
                           zFract="0.38701101"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08193"
                           xFract="0.14247232"
                           y3="0.60053"
                           yFract="0.13389385"
                           z3="5.36301"
                           zFract="0.24873885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35209"
                           xFract="0.13805008"
                           y3="2.85135"
                           yFract="0.6357355"
                           z3="5.55337"
                           zFract="0.25029007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63697"
                           xFract="0.63641249"
                           y3="0.60074"
                           yFract="0.13394067"
                           z3="5.51928"
                           zFract="0.24873397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94004"
                           xFract="0.63619033"
                           y3="2.87103"
                           yFract="0.64012334"
                           z3="5.67989"
                           zFract="0.24875501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22492"
                           xFract="0.29048095"
                           y3="1.2575"
                           yFract="0.28037154"
                           z3="7.67572"
                           zFract="0.35338686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52967"
                           xFract="0.29062135"
                           y3="3.52745"
                           yFract="0.7864784"
                           z3="7.83855"
                           zFract="0.35350829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82034"
                           xFract="0.78962112"
                           y3="1.28118"
                           yFract="0.28565122"
                           z3="7.67425"
                           zFract="0.34578888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08423"
                           xFract="0.78458645"
                           y3="3.5266"
                           yFract="0.78628888"
                           z3="7.99385"
                           zFract="0.35346082"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67525"
                           xFract="0.43882417"
                           y3="4.18718"
                           yFract="0.93357145"
                           z3="10.13902"
                           zFract="0.4575671"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50563"
                           xFract="0.4579769"
                           y3="1.97874"
                           yFract="0.44117883"
                           z3="8.49539"
                           zFract="0.38713391"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17563"
                           xFract="-0.05463275"
                           y3="4.27909"
                           yFract="0.95406366"
                           z3="8.49412"
                           zFract="0.38706992"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02631"
                           xFract="0.9454853"
                           y3="1.97705"
                           yFract="0.44080203"
                           z3="8.64806"
                           zFract="0.38706161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3BrCu16">
                     <atomArray count="3 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.10428368</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.06411770</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-33.09089502</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5028</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2344263E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08193"
                        xFract="0.14247232"
                        y3="0.60053"
                        yFract="0.13389385"
                        z3="5.36301"
                        zFract="0.24873885"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35209"
                        xFract="0.13805008"
                        y3="2.85135"
                        yFract="0.6357355"
                        z3="5.55337"
                        zFract="0.25029007"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63697"
                        xFract="0.63641249"
                        y3="0.60074"
                        yFract="0.13394067"
                        z3="5.51928"
                        zFract="0.24873397"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94004"
                        xFract="0.63619033"
                        y3="2.87103"
                        yFract="0.64012334"
                        z3="5.67989"
                        zFract="0.24875501"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22492"
                        xFract="0.29048095"
                        y3="1.2575"
                        yFract="0.28037154"
                        z3="7.67572"
                        zFract="0.35338686"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52967"
                        xFract="0.29062135"
                        y3="3.52745"
                        yFract="0.7864784"
                        z3="7.83855"
                        zFract="0.35350829"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82034"
                        xFract="0.78962112"
                        y3="1.28118"
                        yFract="0.28565122"
                        z3="7.67425"
                        zFract="0.34578888"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08423"
                        xFract="0.78458645"
                        y3="3.5266"
                        yFract="0.78628888"
                        z3="7.99385"
                        zFract="0.35346082"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.67525"
                        xFract="0.43882417"
                        y3="4.18718"
                        yFract="0.93357145"
                        z3="10.13902"
                        zFract="0.4575671"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.50563"
                        xFract="0.4579769"
                        y3="1.97874"
                        yFract="0.44117883"
                        z3="8.49539"
                        zFract="0.38713391"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.17563"
                        xFract="-0.05463275"
                        y3="4.27909"
                        yFract="0.95406366"
                        z3="8.49412"
                        zFract="0.38706992"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.02631"
                        xFract="0.9454853"
                        y3="1.97705"
                        yFract="0.44080203"
                        z3="8.64806"
                        zFract="0.38706161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
               </bondArray>
               <formula concise="H3BrCu16">
                  <atomArray count="3 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
