<?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">2025-09-02T09:49:28.000</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"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.80972621"
                        xFract="0.43403994"
                        y3="4.46434349"
                        yFract="0.99536768"
                        z3="8.84856782"
                        zFract="0.39587188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H4BrCu16">
                  <atomArray count="4 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"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.80972623"
                        xFract="0.43403994"
                        y3="4.46434349"
                        yFract="0.99536768"
                        z3="8.84856774"
                        zFract="0.39587188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H4BrCu16">
                  <atomArray count="4 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">187.0000</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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05759"
                           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"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.80973"
                           xFract="0.43404106"
                           y3="4.46434"
                           yFract="0.9953669"
                           z3="8.84857"
                           zFract="0.39587198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.05816"
                           xFract="0.13929071"
                           y3="0.5878"
                           yFract="0.13105558"
                           z3="5.35306"
                           zFract="0.24835956"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34434"
                           xFract="0.13624525"
                           y3="2.85411"
                           yFract="0.63635087"
                           z3="5.52792"
                           zFract="0.24910786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64372"
                           xFract="0.63885918"
                           y3="0.59046"
                           yFract="0.13164865"
                           z3="5.50782"
                           zFract="0.24819133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93306"
                           xFract="0.63672451"
                           y3="2.85407"
                           yFract="0.63634195"
                           z3="5.68736"
                           zFract="0.24915568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21899"
                           xFract="0.28825721"
                           y3="1.2672"
                           yFract="0.28253425"
                           z3="7.49641"
                           zFract="0.34493337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50898"
                           xFract="0.28920357"
                           y3="3.5042"
                           yFract="0.78129459"
                           z3="7.7481"
                           zFract="0.34934214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81039"
                           xFract="0.78873704"
                           y3="1.27182"
                           yFract="0.28356432"
                           z3="7.65327"
                           zFract="0.34484403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08788"
                           xFract="0.7869969"
                           y3="3.51125"
                           yFract="0.78286646"
                           z3="7.91308"
                           zFract="0.34966766"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91771"
                           xFract="0.76095841"
                           y3="3.44948"
                           yFract="0.76909425"
                           z3="10.56008"
                           zFract="0.47506681"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51013"
                           xFract="0.44954209"
                           y3="2.06252"
                           yFract="0.45985838"
                           z3="8.64338"
                           zFract="0.39395867"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50585"
                           xFract="0.96666552"
                           y3="4.36182"
                           yFract="0.9725091"
                           z3="8.75104"
                           zFract="0.38366501"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.2078"
                           xFract="0.9819742"
                           y3="1.96443"
                           yFract="0.43798828"
                           z3="8.84298"
                           zFract="0.39574939"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.80871"
                           xFract="0.43426812"
                           y3="4.46052"
                           yFract="0.9945152"
                           z3="8.84457"
                           zFract="0.3956927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.05985"
                           xFract="0.13935088"
                           y3="0.5902"
                           yFract="0.13159068"
                           z3="5.34469"
                           zFract="0.24795604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34301"
                           xFract="0.13607031"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.51945"
                           zFract="0.24871358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64328"
                           xFract="0.63879966"
                           y3="0.59023"
                           yFract="0.13159737"
                           z3="5.49995"
                           zFract="0.24782191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93466"
                           xFract="0.63705493"
                           y3="2.85388"
                           yFract="0.63629959"
                           z3="5.68162"
                           zFract="0.24888074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22116"
                           xFract="0.28782044"
                           y3="1.27491"
                           yFract="0.28425326"
                           z3="7.51544"
                           zFract="0.34581149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52804"
                           xFract="0.29310832"
                           y3="3.50222"
                           yFract="0.78085313"
                           z3="7.75068"
                           zFract="0.34941209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.78663035"
                           y3="1.29427"
                           yFract="0.28856976"
                           z3="7.66739"
                           zFract="0.34546652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08598"
                           xFract="0.78672287"
                           y3="3.51041"
                           yFract="0.78267917"
                           z3="7.93059"
                           zFract="0.35050013"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.91432"
                           xFract="0.76068286"
                           y3="3.44606"
                           yFract="0.76833173"
                           z3="10.57828"
                           zFract="0.47594043"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51134"
                           xFract="0.45038463"
                           y3="2.05704"
                           yFract="0.45863656"
                           z3="8.62782"
                           zFract="0.39323068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49421"
                           xFract="0.96525702"
                           y3="4.35424"
                           yFract="0.97081906"
                           z3="8.75847"
                           zFract="0.38406158"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.20204"
                           xFract="0.98083397"
                           y3="1.96467"
                           yFract="0.43804179"
                           z3="8.82621"
                           zFract="0.39497491"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.80566"
                           xFract="0.43495235"
                           y3="4.44905"
                           yFract="0.99195785"
                           z3="8.8326"
                           zFract="0.39515628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06323"
                           xFract="0.13946902"
                           y3="0.59502"
                           yFract="0.13266535"
                           z3="5.32797"
                           zFract="0.24714989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34034"
                           xFract="0.13571849"
                           y3="2.85189"
                           yFract="0.6358559"
                           z3="5.50253"
                           zFract="0.24792599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64242"
                           xFract="0.63868226"
                           y3="0.58979"
                           yFract="0.13149927"
                           z3="5.48421"
                           zFract="0.24708299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93784"
                           xFract="0.63771303"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.67016"
                           zFract="0.24833188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22548"
                           xFract="0.28694193"
                           y3="1.29034"
                           yFract="0.28769353"
                           z3="7.5535"
                           zFract="0.34756777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56616"
                           xFract="0.30091672"
                           y3="3.49827"
                           yFract="0.77997244"
                           z3="7.75583"
                           zFract="0.34955151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81638"
                           xFract="0.78241726"
                           y3="1.33915"
                           yFract="0.29857618"
                           z3="7.69563"
                           zFract="0.34671155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08218"
                           xFract="0.78617369"
                           y3="3.50874"
                           yFract="0.78230683"
                           z3="7.96561"
                           zFract="0.35216506"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90753"
                           xFract="0.76012982"
                           y3="3.43922"
                           yFract="0.76680669"
                           z3="10.61467"
                           zFract="0.47768722"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51377"
                           xFract="0.45207167"
                           y3="2.04608"
                           yFract="0.45619292"
                           z3="8.59669"
                           zFract="0.39177421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47093"
                           xFract="0.96244002"
                           y3="4.33908"
                           yFract="0.967439"
                           z3="8.77333"
                           zFract="0.38485472"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1905"
                           xFract="0.97854853"
                           y3="1.96516"
                           yFract="0.43815104"
                           z3="8.79267"
                           zFract="0.39342599"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.79957"
                           xFract="0.43632275"
                           y3="4.42611"
                           yFract="0.98684316"
                           z3="8.80864"
                           zFract="0.39408246"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06999"
                           xFract="0.13970639"
                           y3="0.60465"
                           yFract="0.13481245"
                           z3="5.29451"
                           zFract="0.24553668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33502"
                           xFract="0.13501761"
                           y3="2.84894"
                           yFract="0.63519817"
                           z3="5.46867"
                           zFract="0.24634978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64069"
                           xFract="0.63844776"
                           y3="0.58889"
                           yFract="0.13129861"
                           z3="5.45275"
                           zFract="0.24560616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94422"
                           xFract="0.6390331"
                           y3="2.85271"
                           yFract="0.63603872"
                           z3="5.64722"
                           zFract="0.24723316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23414"
                           xFract="0.28518767"
                           y3="1.32121"
                           yFract="0.29457629"
                           z3="7.62962"
                           zFract="0.35108025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6424"
                           xFract="0.31653352"
                           y3="3.49037"
                           yFract="0.77821106"
                           z3="7.76614"
                           zFract="0.34983083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82436"
                           xFract="0.77398886"
                           y3="1.42893"
                           yFract="0.31859348"
                           z3="7.7521"
                           zFract="0.34920112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07458"
                           xFract="0.78507534"
                           y3="3.5054"
                           yFract="0.78156214"
                           z3="8.03565"
                           zFract="0.35549493"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89395"
                           xFract="0.75902374"
                           y3="3.42554"
                           yFract="0.7637566"
                           z3="10.68745"
                           zFract="0.4811808"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51862"
                           xFract="0.4554438"
                           y3="2.02416"
                           yFract="0.45130565"
                           z3="8.53444"
                           zFract="0.38886176"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42437"
                           xFract="0.95680603"
                           y3="4.30876"
                           yFract="0.96067887"
                           z3="8.80305"
                           zFract="0.38644099"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.16743"
                           xFract="0.97397959"
                           y3="1.96614"
                           yFract="0.43836954"
                           z3="8.72559"
                           zFract="0.39032813"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.78739"
                           xFract="0.43906242"
                           y3="4.38024"
                           yFract="0.97661601"
                           z3="8.76072"
                           zFract="0.3919348"/>
                  </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 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06491"
                           xFract="0.13952837"
                           y3="0.59741"
                           yFract="0.13319822"
                           z3="5.31966"
                           zFract="0.24674924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33902"
                           xFract="0.13554437"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.49412"
                           zFract="0.24753449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64199"
                           xFract="0.63862467"
                           y3="0.58956"
                           yFract="0.13144799"
                           z3="5.4764"
                           zFract="0.24671638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93942"
                           xFract="0.6380396"
                           y3="2.8533"
                           yFract="0.63617027"
                           z3="5.66447"
                           zFract="0.24805936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22763"
                           xFract="0.28650685"
                           y3="1.2980"
                           yFract="0.2894014"
                           z3="7.5724"
                           zFract="0.3484399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58508"
                           xFract="0.30479219"
                           y3="3.49631"
                           yFract="0.77953544"
                           z3="7.75839"
                           zFract="0.3496209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81836"
                           xFract="0.78032447"
                           y3="1.36144"
                           yFract="0.30354595"
                           z3="7.70964"
                           zFract="0.34732918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0803"
                           xFract="0.78590242"
                           y3="3.50791"
                           yFract="0.78212177"
                           z3="7.98299"
                           zFract="0.35299133"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.90416"
                           xFract="0.7598548"
                           y3="3.43583"
                           yFract="0.76605085"
                           z3="10.63273"
                           zFract="0.47855412"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51497"
                           xFract="0.45290784"
                           y3="2.04064"
                           yFract="0.45498002"
                           z3="8.58124"
                           zFract="0.39105137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45937"
                           xFract="0.96104144"
                           y3="4.33155"
                           yFract="0.96576011"
                           z3="8.78071"
                           zFract="0.38524861"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.18477"
                           xFract="0.9774141"
                           y3="1.9654"
                           yFract="0.43820455"
                           z3="8.77602"
                           zFract="0.39265709"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.79655"
                           xFract="0.43700278"
                           y3="4.41473"
                           yFract="0.98430588"
                           z3="8.79674"
                           zFract="0.3935491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06521"
                           xFract="0.13926207"
                           y3="0.60033"
                           yFract="0.13384926"
                           z3="5.31933"
                           zFract="0.24672794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33846"
                           xFract="0.13549275"
                           y3="2.85065"
                           yFract="0.63557943"
                           z3="5.4923"
                           zFract="0.24745114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64236"
                           xFract="0.63856848"
                           y3="0.59071"
                           yFract="0.13170439"
                           z3="5.47799"
                           zFract="0.24678836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94173"
                           xFract="0.63846953"
                           y3="2.85345"
                           yFract="0.63620371"
                           z3="5.65846"
                           zFract="0.24776907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23728"
                           xFract="0.28758283"
                           y3="1.30511"
                           yFract="0.29098664"
                           z3="7.57939"
                           zFract="0.34872976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5863"
                           xFract="0.30260689"
                           y3="3.51811"
                           yFract="0.78439596"
                           z3="7.76013"
                           zFract="0.34966301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82968"
                           xFract="0.78310714"
                           y3="1.35609"
                           yFract="0.30235311"
                           z3="7.72364"
                           zFract="0.34796554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09386"
                           xFract="0.78709792"
                           y3="3.52075"
                           yFract="0.78498457"
                           z3="8.00642"
                           zFract="0.35403548"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.89929"
                           xFract="0.75930423"
                           y3="3.43231"
                           yFract="0.76526604"
                           z3="10.66087"
                           zFract="0.47990085"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51272"
                           xFract="0.45341688"
                           y3="2.03214"
                           yFract="0.45308487"
                           z3="8.56851"
                           zFract="0.39047184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44942"
                           xFract="0.95991857"
                           y3="4.32434"
                           yFract="0.96415258"
                           z3="8.77895"
                           zFract="0.38520638"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17011"
                           xFract="0.97464431"
                           y3="1.96482"
                           yFract="0.43807524"
                           z3="8.75879"
                           zFract="0.39188797"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.78949"
                           xFract="0.43776028"
                           y3="4.39562"
                           yFract="0.98004513"
                           z3="8.78218"
                           zFract="0.39291489"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06589"
                           xFract="0.13864719"
                           y3="0.60705"
                           yFract="0.13534755"
                           z3="5.31857"
                           zFract="0.24667892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33718"
                           xFract="0.13537634"
                           y3="2.84947"
                           yFract="0.63531633"
                           z3="5.4881"
                           zFract="0.24725878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64321"
                           xFract="0.6384385"
                           y3="0.59336"
                           yFract="0.13229523"
                           z3="5.48165"
                           zFract="0.24695405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94703"
                           xFract="0.63945641"
                           y3="2.85379"
                           yFract="0.63627952"
                           z3="5.64466"
                           zFract="0.24710255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25945"
                           xFract="0.2900564"
                           y3="1.32143"
                           yFract="0.29462534"
                           z3="7.59545"
                           zFract="0.34939575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58911"
                           xFract="0.29758593"
                           y3="3.56821"
                           yFract="0.79556623"
                           z3="7.76412"
                           zFract="0.34975935"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85572"
                           xFract="0.78950416"
                           y3="1.34382"
                           yFract="0.2996174"
                           z3="7.75582"
                           zFract="0.34942817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12501"
                           xFract="0.78984489"
                           y3="3.55024"
                           yFract="0.79155965"
                           z3="8.06026"
                           zFract="0.35643488"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.88811"
                           xFract="0.75804019"
                           y3="3.42423"
                           yFract="0.76346452"
                           z3="10.72553"
                           zFract="0.48299529"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50755"
                           xFract="0.4545853"
                           y3="2.01262"
                           yFract="0.4487327"
                           z3="8.53924"
                           zFract="0.38913929"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42653"
                           xFract="0.95733246"
                           y3="4.30778"
                           yFract="0.96046037"
                           z3="8.77491"
                           zFract="0.3851096"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1364"
                           xFract="0.96827601"
                           y3="1.96348"
                           yFract="0.43777647"
                           z3="8.7192"
                           zFract="0.39012082"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.77325"
                           xFract="0.43949847"
                           y3="4.3517"
                           yFract="0.97025275"
                           z3="8.74869"
                           zFract="0.39145606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06596"
                           xFract="0.13858742"
                           y3="0.60771"
                           yFract="0.1354947"
                           z3="5.3185"
                           zFract="0.24667431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33705"
                           xFract="0.13536453"
                           y3="2.84935"
                           yFract="0.63528958"
                           z3="5.48769"
                           zFract="0.24724002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64329"
                           xFract="0.6384262"
                           y3="0.59361"
                           yFract="0.13235097"
                           z3="5.48201"
                           zFract="0.24697037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94755"
                           xFract="0.6395525"
                           y3="2.85383"
                           yFract="0.63628844"
                           z3="5.64331"
                           zFract="0.24703733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26163"
                           xFract="0.29029904"
                           y3="1.32304"
                           yFract="0.2949843"
                           z3="7.59703"
                           zFract="0.34946127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58938"
                           xFract="0.29709059"
                           y3="3.57314"
                           yFract="0.79666542"
                           z3="7.76451"
                           zFract="0.34976873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85828"
                           xFract="0.79013347"
                           y3="1.34261"
                           yFract="0.29934762"
                           z3="7.75898"
                           zFract="0.3495718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12808"
                           xFract="0.79011633"
                           y3="3.55314"
                           yFract="0.79220623"
                           z3="8.06555"
                           zFract="0.3566706"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.88701"
                           xFract="0.75791638"
                           y3="3.42343"
                           yFract="0.76328616"
                           z3="10.73189"
                           zFract="0.48329967"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50704"
                           xFract="0.45469994"
                           y3="2.0107"
                           yFract="0.44830462"
                           z3="8.53637"
                           zFract="0.38900865"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42428"
                           xFract="0.9570785"
                           y3="4.30615"
                           yFract="0.96009694"
                           z3="8.77451"
                           zFract="0.38509996"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.13309"
                           xFract="0.96765164"
                           y3="1.96334"
                           yFract="0.43774526"
                           z3="8.7153"
                           zFract="0.38994673"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.77166"
                           xFract="0.43967086"
                           y3="4.34738"
                           yFract="0.96928956"
                           z3="8.7454"
                           zFract="0.39131274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06525"
                           xFract="0.13836242"
                           y3="0.6085"
                           yFract="0.13567084"
                           z3="5.32643"
                           zFract="0.24704894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33966"
                           xFract="0.13556259"
                           y3="2.85211"
                           yFract="0.63590495"
                           z3="5.49777"
                           zFract="0.24770315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64547"
                           xFract="0.63869217"
                           y3="0.59501"
                           yFract="0.13266312"
                           z3="5.49444"
                           zFract="0.24754782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94625"
                           xFract="0.63925453"
                           y3="2.85425"
                           yFract="0.63638208"
                           z3="5.6518"
                           zFract="0.24744068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27122"
                           xFract="0.29204867"
                           y3="1.32398"
                           yFract="0.29519389"
                           z3="7.58508"
                           zFract="0.34886859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58461"
                           xFract="0.29638387"
                           y3="3.5712"
                           yFract="0.79623288"
                           z3="7.75728"
                           zFract="0.34944484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86067"
                           xFract="0.79113751"
                           y3="1.33773"
                           yFract="0.29825958"
                           z3="7.75061"
                           zFract="0.34917841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12803"
                           xFract="0.79006891"
                           y3="3.55348"
                           yFract="0.79228203"
                           z3="8.07316"
                           zFract="0.35702898"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.88462"
                           xFract="0.75749875"
                           y3="3.42303"
                           yFract="0.76319697"
                           z3="10.74572"
                           zFract="0.48395932"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50699"
                           xFract="0.45410165"
                           y3="2.0160"
                           yFract="0.4494863"
                           z3="8.53429"
                           zFract="0.38890187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43045"
                           xFract="0.95800812"
                           y3="4.30852"
                           yFract="0.96062536"
                           z3="8.78218"
                           zFract="0.38543983"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.12399"
                           xFract="0.96590456"
                           y3="1.96323"
                           yFract="0.43772073"
                           z3="8.71433"
                           zFract="0.38992743"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.76508"
                           xFract="0.43908068"
                           y3="4.34124"
                           yFract="0.96792059"
                           z3="8.74183"
                           zFract="0.39117366"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06377"
                           xFract="0.13789304"
                           y3="0.61015"
                           yFract="0.13603872"
                           z3="5.34293"
                           zFract="0.24782842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34509"
                           xFract="0.13597376"
                           y3="2.85786"
                           yFract="0.63718696"
                           z3="5.51875"
                           zFract="0.24866708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64999"
                           xFract="0.63924505"
                           y3="0.5979"
                           yFract="0.13330747"
                           z3="5.52031"
                           zFract="0.24874971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94353"
                           xFract="0.63863094"
                           y3="2.85513"
                           yFract="0.63657829"
                           z3="5.66947"
                           zFract="0.24828019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29118"
                           xFract="0.29569095"
                           y3="1.32593"
                           yFract="0.29562866"
                           z3="7.56019"
                           zFract="0.34763419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57468"
                           xFract="0.29491059"
                           y3="3.56718"
                           yFract="0.79533658"
                           z3="7.74222"
                           zFract="0.34877014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86564"
                           xFract="0.79322564"
                           y3="1.32758"
                           yFract="0.29599654"
                           z3="7.73319"
                           zFract="0.34835967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12792"
                           xFract="0.78996879"
                           y3="3.55419"
                           yFract="0.79244034"
                           z3="8.08898"
                           zFract="0.35777402"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87963"
                           xFract="0.75662622"
                           y3="3.4222"
                           yFract="0.76301191"
                           z3="10.77449"
                           zFract="0.4853316"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50687"
                           xFract="0.45285343"
                           y3="2.02703"
                           yFract="0.45194554"
                           z3="8.52997"
                           zFract="0.38868011"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4433"
                           xFract="0.95994375"
                           y3="4.31346"
                           yFract="0.96172678"
                           z3="8.79814"
                           zFract="0.38614701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10504"
                           xFract="0.96226763"
                           y3="1.96299"
                           yFract="0.43766722"
                           z3="8.7123"
                           zFract="0.3898868"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.75138"
                           xFract="0.43785256"
                           y3="4.32845"
                           yFract="0.96506894"
                           z3="8.7344"
                           zFract="0.39088423"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.06741"
                           xFract="0.1382869"
                           y3="0.61294"
                           yFract="0.13666078"
                           z3="5.34253"
                           zFract="0.2477944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34491"
                           xFract="0.13537588"
                           y3="2.86293"
                           yFract="0.63831737"
                           z3="5.52167"
                           zFract="0.2487968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65307"
                           xFract="0.64000376"
                           y3="0.59643"
                           yFract="0.13297972"
                           z3="5.52356"
                           zFract="0.24889651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94645"
                           xFract="0.6388134"
                           y3="2.85857"
                           yFract="0.63734527"
                           z3="5.67374"
                           zFract="0.24846735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28365"
                           xFract="0.29467721"
                           y3="1.32195"
                           yFract="0.29474128"
                           z3="7.5614"
                           zFract="0.34771961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57409"
                           xFract="0.29540959"
                           y3="3.56166"
                           yFract="0.79410584"
                           z3="7.73805"
                           zFract="0.34858444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86584"
                           xFract="0.79322988"
                           y3="1.32789"
                           yFract="0.29606566"
                           z3="7.72849"
                           zFract="0.34813698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12374"
                           xFract="0.78973819"
                           y3="3.54899"
                           yFract="0.79128095"
                           z3="8.10624"
                           zFract="0.35860857"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87707"
                           xFract="0.75620126"
                           y3="3.42157"
                           yFract="0.76287145"
                           z3="10.78055"
                           zFract="0.48562576"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.50993"
                           xFract="0.45277642"
                           y3="2.03305"
                           yFract="0.45328776"
                           z3="8.52679"
                           zFract="0.38851129"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45119"
                           xFract="0.96107707"
                           y3="4.31699"
                           yFract="0.96251382"
                           z3="8.81254"
                           zFract="0.3867973"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10396"
                           xFract="0.96246532"
                           y3="1.95933"
                           yFract="0.43685119"
                           z3="8.70874"
                           zFract="0.38972818"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.74397"
                           xFract="0.43643331"
                           y3="4.32833"
                           yFract="0.96504218"
                           z3="8.72862"
                           zFract="0.39063329"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07692"
                           xFract="0.13931359"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.34148"
                           zFract="0.24770524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34444"
                           xFract="0.13381455"
                           y3="2.87617"
                           yFract="0.64126935"
                           z3="5.52928"
                           zFract="0.24913486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66114"
                           xFract="0.64199263"
                           y3="0.59257"
                           yFract="0.1321191"
                           z3="5.53205"
                           zFract="0.24927997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95406"
                           xFract="0.63928841"
                           y3="2.86754"
                           yFract="0.63934521"
                           z3="5.68488"
                           zFract="0.24895566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26397"
                           xFract="0.29202865"
                           y3="1.31154"
                           yFract="0.29242027"
                           z3="7.56455"
                           zFract="0.3479423"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57256"
                           xFract="0.2967142"
                           y3="3.54725"
                           yFract="0.790893"
                           z3="7.72714"
                           zFract="0.34809852"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86635"
                           xFract="0.79324184"
                           y3="1.32867"
                           yFract="0.29623957"
                           z3="7.71622"
                           zFract="0.34755568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11282"
                           xFract="0.7891386"
                           y3="3.53538"
                           yFract="0.78824647"
                           z3="8.15132"
                           zFract="0.36078831"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.87037"
                           xFract="0.75508921"
                           y3="3.41992"
                           yFract="0.76250357"
                           z3="10.79639"
                           zFract="0.4863947"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51791"
                           xFract="0.45257329"
                           y3="2.04877"
                           yFract="0.45679268"
                           z3="8.51849"
                           zFract="0.38807067"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4718"
                           xFract="0.96403759"
                           y3="4.32621"
                           yFract="0.96456951"
                           z3="8.85019"
                           zFract="0.38849762"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10114"
                           xFract="0.96298078"
                           y3="1.94978"
                           yFract="0.43472192"
                           z3="8.69945"
                           zFract="0.38931424"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.72461"
                           xFract="0.43272378"
                           y3="4.32803"
                           yFract="0.9649753"
                           z3="8.71352"
                           zFract="0.38997769"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07977"
                           xFract="0.13962802"
                           y3="0.62238"
                           yFract="0.13876552"
                           z3="5.33938"
                           zFract="0.24759445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34487"
                           xFract="0.13364335"
                           y3="2.87846"
                           yFract="0.64177993"
                           z3="5.53012"
                           zFract="0.2491694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66291"
                           xFract="0.64228151"
                           y3="0.59305"
                           yFract="0.13222612"
                           z3="5.53302"
                           zFract="0.2493198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95653"
                           xFract="0.63951604"
                           y3="2.86979"
                           yFract="0.63984687"
                           z3="5.68532"
                           zFract="0.24896552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26213"
                           xFract="0.29187061"
                           y3="1.30976"
                           yFract="0.2920234"
                           z3="7.56609"
                           zFract="0.3480232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56826"
                           xFract="0.2960095"
                           y3="3.54611"
                           yFract="0.79063882"
                           z3="7.72489"
                           zFract="0.34800675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86324"
                           xFract="0.79310705"
                           y3="1.32447"
                           yFract="0.29530314"
                           z3="7.71472"
                           zFract="0.34750094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11428"
                           xFract="0.78929869"
                           y3="3.53648"
                           yFract="0.78849172"
                           z3="8.16771"
                           zFract="0.36155504"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86871"
                           xFract="0.75481826"
                           y3="3.41947"
                           yFract="0.76240324"
                           z3="10.79968"
                           zFract="0.48655536"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51915"
                           xFract="0.45264087"
                           y3="2.05032"
                           yFract="0.45713827"
                           z3="8.51545"
                           zFract="0.38792117"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47595"
                           xFract="0.96463666"
                           y3="4.32804"
                           yFract="0.96497753"
                           z3="8.85838"
                           zFract="0.38886874"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1005"
                           xFract="0.96332573"
                           y3="1.94556"
                           yFract="0.43378104"
                           z3="8.69877"
                           zFract="0.38929108"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.71916"
                           xFract="0.4316657"
                           y3="4.32807"
                           yFract="0.96498421"
                           z3="8.71041"
                           zFract="0.38984672"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08833"
                           xFract="0.14057434"
                           y3="0.62876"
                           yFract="0.140188"
                           z3="5.3331"
                           zFract="0.24726299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34616"
                           xFract="0.13312974"
                           y3="2.88533"
                           yFract="0.64331166"
                           z3="5.53265"
                           zFract="0.24927349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66822"
                           xFract="0.64315038"
                           y3="0.59447"
                           yFract="0.13254272"
                           z3="5.53593"
                           zFract="0.24943931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96394"
                           xFract="0.64019783"
                           y3="2.87655"
                           yFract="0.64135408"
                           z3="5.68664"
                           zFract="0.24899508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25661"
                           xFract="0.29139762"
                           y3="1.30441"
                           yFract="0.29083057"
                           z3="7.57072"
                           zFract="0.34826636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55533"
                           xFract="0.29388958"
                           y3="3.54269"
                           yFract="0.7898763"
                           z3="7.71813"
                           zFract="0.34773104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85391"
                           xFract="0.79270379"
                           y3="1.31186"
                           yFract="0.29249162"
                           z3="7.71025"
                           zFract="0.34733816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11867"
                           xFract="0.78978312"
                           y3="3.53976"
                           yFract="0.78922303"
                           z3="8.21686"
                           zFract="0.3638543"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.86373"
                           xFract="0.7540032"
                           y3="3.41814"
                           yFract="0.7621067"
                           z3="10.80954"
                           zFract="0.48703685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52287"
                           xFract="0.45284362"
                           y3="2.05497"
                           yFract="0.45817503"
                           z3="8.50631"
                           zFract="0.38747172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48839"
                           xFract="0.96643194"
                           y3="4.33353"
                           yFract="0.96620157"
                           z3="8.88292"
                           zFract="0.38998073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09861"
                           xFract="0.96436417"
                           y3="1.93292"
                           yFract="0.43096283"
                           z3="8.69674"
                           zFract="0.38922193"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.70281"
                           xFract="0.42849144"
                           y3="4.32819"
                           yFract="0.96501097"
                           z3="8.70107"
                           zFract="0.38945332"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.10544"
                           xFract="0.14246504"
                           y3="0.64152"
                           yFract="0.14303296"
                           z3="5.32054"
                           zFract="0.24660011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.13210476"
                           y3="2.89905"
                           yFract="0.64637067"
                           z3="5.53771"
                           zFract="0.24948171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67885"
                           xFract="0.64488894"
                           y3="0.59732"
                           yFract="0.13317815"
                           z3="5.54176"
                           zFract="0.24967876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97875"
                           xFract="0.64156058"
                           y3="2.89006"
                           yFract="0.64436626"
                           z3="5.68926"
                           zFract="0.24905332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24558"
                           xFract="0.29045357"
                           y3="1.29371"
                           yFract="0.2884449"
                           z3="7.57998"
                           zFract="0.34875267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52948"
                           xFract="0.28965391"
                           y3="3.53583"
                           yFract="0.7883468"
                           z3="7.70461"
                           zFract="0.34717962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83524"
                           xFract="0.79189532"
                           y3="1.28664"
                           yFract="0.28686858"
                           z3="7.70129"
                           zFract="0.3470117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12746"
                           xFract="0.79075502"
                           y3="3.54631"
                           yFract="0.79068342"
                           z3="8.31516"
                           zFract="0.3684528"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85377"
                           xFract="0.75237195"
                           y3="3.41549"
                           yFract="0.76151586"
                           z3="10.82928"
                           zFract="0.48800075"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.53032"
                           xFract="0.45325215"
                           y3="2.06426"
                           yFract="0.46024633"
                           z3="8.48804"
                           zFract="0.38657329"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.51327"
                           xFract="0.97002251"
                           y3="4.34451"
                           yFract="0.96864967"
                           z3="8.93202"
                           zFract="0.39220564"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09481"
                           xFract="0.96643828"
                           y3="1.90763"
                           yFract="0.42532418"
                           z3="8.69269"
                           zFract="0.38908417"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.67011"
                           xFract="0.42214181"
                           y3="4.32844"
                           yFract="0.96506671"
                           z3="8.6824"
                           zFract="0.38866697"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.09532"
                           xFract="0.14134596"
                           y3="0.63398"
                           yFract="0.14135185"
                           z3="5.32797"
                           zFract="0.24699223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34722"
                           xFract="0.13271161"
                           y3="2.89094"
                           yFract="0.64456246"
                           z3="5.53472"
                           zFract="0.24935866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67257"
                           xFract="0.64386142"
                           y3="0.59564"
                           yFract="0.13280358"
                           z3="5.53831"
                           zFract="0.24953702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96999"
                           xFract="0.64075441"
                           y3="2.88207"
                           yFract="0.64258481"
                           z3="5.68771"
                           zFract="0.24901886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2521"
                           xFract="0.29101105"
                           y3="1.30004"
                           yFract="0.28985624"
                           z3="7.57451"
                           zFract="0.34846537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54476"
                           xFract="0.29215818"
                           y3="3.53988"
                           yFract="0.78924979"
                           z3="7.7126"
                           zFract="0.34750549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84628"
                           xFract="0.79237374"
                           y3="1.30155"
                           yFract="0.2901929"
                           z3="7.70658"
                           zFract="0.34720436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12226"
                           xFract="0.79017952"
                           y3="3.54244"
                           yFract="0.78982056"
                           z3="8.25704"
                           zFract="0.36573393"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85966"
                           xFract="0.75333629"
                           y3="3.41706"
                           yFract="0.7618659"
                           z3="10.81761"
                           zFract="0.48743089"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52591"
                           xFract="0.4530093"
                           y3="2.05877"
                           yFract="0.45902228"
                           z3="8.49884"
                           zFract="0.3871044"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49856"
                           xFract="0.96789943"
                           y3="4.33802"
                           yFract="0.96720266"
                           z3="8.90299"
                           zFract="0.39089018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09706"
                           xFract="0.96521289"
                           y3="1.92258"
                           yFract="0.42865743"
                           z3="8.69508"
                           zFract="0.3891654"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.68944"
                           xFract="0.42589441"
                           y3="4.3283"
                           yFract="0.9650355"
                           z3="8.69344"
                           zFract="0.38913196"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.09516"
                           xFract="0.14125394"
                           y3="0.63453"
                           yFract="0.14147448"
                           z3="5.32696"
                           zFract="0.24694415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35002"
                           xFract="0.13364943"
                           y3="2.88737"
                           yFract="0.6437665"
                           z3="5.53352"
                           zFract="0.24929996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67197"
                           xFract="0.64316012"
                           y3="0.60091"
                           yFract="0.13397858"
                           z3="5.53631"
                           zFract="0.24943565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96949"
                           xFract="0.64083877"
                           y3="2.88044"
                           yFract="0.64222139"
                           z3="5.68616"
                           zFract="0.24894994"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25922"
                           xFract="0.29189666"
                           y3="1.30446"
                           yFract="0.29084172"
                           z3="7.57113"
                           zFract="0.34827808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54295"
                           xFract="0.29117631"
                           y3="3.54557"
                           yFract="0.79051843"
                           z3="7.71078"
                           zFract="0.3474154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84566"
                           xFract="0.79237715"
                           y3="1.30044"
                           yFract="0.28994542"
                           z3="7.70922"
                           zFract="0.34733248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12287"
                           xFract="0.79004979"
                           y3="3.54467"
                           yFract="0.79031776"
                           z3="8.27352"
                           zFract="0.36650547"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85876"
                           xFract="0.75305457"
                           y3="3.41803"
                           yFract="0.76208217"
                           z3="10.82038"
                           zFract="0.48756248"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.52325"
                           xFract="0.4532536"
                           y3="2.05194"
                           yFract="0.45749946"
                           z3="8.49719"
                           zFract="0.38704568"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4969"
                           xFract="0.96771178"
                           y3="4.33682"
                           yFract="0.96693511"
                           z3="8.90454"
                           zFract="0.39097005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09308"
                           xFract="0.96484771"
                           y3="1.91894"
                           yFract="0.42784585"
                           z3="8.69691"
                           zFract="0.38926925"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.68684"
                           xFract="0.42575826"
                           y3="4.3250"
                           yFract="0.96429973"
                           z3="8.69477"
                           zFract="0.38920768"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.09486"
                           xFract="0.14107933"
                           y3="0.63558"
                           yFract="0.14170858"
                           z3="5.32507"
                           zFract="0.24685415"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35529"
                           xFract="0.13541128"
                           y3="2.88068"
                           yFract="0.6422749"
                           z3="5.53126"
                           zFract="0.24918937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67084"
                           xFract="0.64184214"
                           y3="0.61081"
                           yFract="0.13618588"
                           z3="5.53255"
                           zFract="0.24924509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96856"
                           xFract="0.64099883"
                           y3="2.87738"
                           yFract="0.64153913"
                           z3="5.68325"
                           zFract="0.24882053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27259"
                           xFract="0.29355965"
                           y3="1.31276"
                           yFract="0.29269228"
                           z3="7.56479"
                           zFract="0.34792671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53954"
                           xFract="0.28933202"
                           y3="3.55624"
                           yFract="0.7928974"
                           z3="7.70737"
                           zFract="0.34724664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84449"
                           xFract="0.79238308"
                           y3="1.29835"
                           yFract="0.28947943"
                           z3="7.71416"
                           zFract="0.34757226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12402"
                           xFract="0.78980454"
                           y3="3.54888"
                           yFract="0.79125642"
                           z3="8.30448"
                           zFract="0.36795488"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85709"
                           xFract="0.75252846"
                           y3="3.41986"
                           yFract="0.76249019"
                           z3="10.82559"
                           zFract="0.48780989"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51825"
                           xFract="0.45371188"
                           y3="2.03911"
                           yFract="0.45463889"
                           z3="8.49408"
                           zFract="0.3869349"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49378"
                           xFract="0.96735959"
                           y3="4.33456"
                           yFract="0.96643122"
                           z3="8.90745"
                           zFract="0.39112003"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08561"
                           xFract="0.96416098"
                           y3="1.91212"
                           yFract="0.42632527"
                           z3="8.70034"
                           zFract="0.38946392"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.68196"
                           xFract="0.4255034"
                           y3="4.3188"
                           yFract="0.96291738"
                           z3="8.69726"
                           zFract="0.38934952"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.09216"
                           xFract="0.14073726"
                           y3="0.63396"
                           yFract="0.14134739"
                           z3="5.32607"
                           zFract="0.24691179"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35557"
                           xFract="0.1355065"
                           y3="2.88031"
                           yFract="0.64219241"
                           z3="5.52828"
                           zFract="0.24904868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67122"
                           xFract="0.64184231"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.52924"
                           zFract="0.24908683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96867"
                           xFract="0.64110006"
                           y3="2.87666"
                           yFract="0.6413786"
                           z3="5.68364"
                           zFract="0.2488398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27074"
                           xFract="0.2930665"
                           y3="1.31398"
                           yFract="0.29296429"
                           z3="7.56287"
                           zFract="0.34783948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54439"
                           xFract="0.29010974"
                           y3="3.55768"
                           yFract="0.79321846"
                           z3="7.70692"
                           zFract="0.34720902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84915"
                           xFract="0.79261429"
                           y3="1.30438"
                           yFract="0.29082388"
                           z3="7.71579"
                           zFract="0.3476256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11869"
                           xFract="0.78928387"
                           y3="3.54429"
                           yFract="0.79023304"
                           z3="8.31768"
                           zFract="0.3686003"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85584"
                           xFract="0.75217574"
                           y3="3.42086"
                           yFract="0.76271315"
                           z3="10.83254"
                           zFract="0.48813951"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51502"
                           xFract="0.45355278"
                           y3="2.03492"
                           yFract="0.45370469"
                           z3="8.4934"
                           zFract="0.38691916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49194"
                           xFract="0.96713381"
                           y3="4.33339"
                           yFract="0.96617036"
                           z3="8.90775"
                           zFract="0.39114144"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08481"
                           xFract="0.96428064"
                           y3="1.90965"
                           yFract="0.42577456"
                           z3="8.70047"
                           zFract="0.38947648"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.68099"
                           xFract="0.42523147"
                           y3="4.31956"
                           yFract="0.96308683"
                           z3="8.6987"
                           zFract="0.38941895"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08977"
                           xFract="0.14043402"
                           y3="0.63253"
                           yFract="0.14102856"
                           z3="5.32697"
                           zFract="0.24696351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35581"
                           xFract="0.13559066"
                           y3="2.87997"
                           yFract="0.6421166"
                           z3="5.52562"
                           zFract="0.24892313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67156"
                           xFract="0.64184251"
                           y3="0.61206"
                           yFract="0.13646458"
                           z3="5.5263"
                           zFract="0.24894624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96877"
                           xFract="0.64119158"
                           y3="2.87601"
                           yFract="0.64123368"
                           z3="5.68399"
                           zFract="0.2488571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26909"
                           xFract="0.29262756"
                           y3="1.31506"
                           yFract="0.29320509"
                           z3="7.56116"
                           zFract="0.34776182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5487"
                           xFract="0.29080083"
                           y3="3.55896"
                           yFract="0.79350385"
                           z3="7.70653"
                           zFract="0.34717606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85329"
                           xFract="0.79281715"
                           y3="1.30976"
                           yFract="0.2920234"
                           z3="7.71723"
                           zFract="0.34767256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11395"
                           xFract="0.78882174"
                           y3="3.5402"
                           yFract="0.78932113"
                           z3="8.32945"
                           zFract="0.36917576"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85473"
                           xFract="0.75186341"
                           y3="3.42174"
                           yFract="0.76290935"
                           z3="10.83874"
                           zFract="0.48843357"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51215"
                           xFract="0.4534133"
                           y3="2.03118"
                           yFract="0.45287083"
                           z3="8.49279"
                           zFract="0.38690492"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4903"
                           xFract="0.96693225"
                           y3="4.33235"
                           yFract="0.96593848"
                           z3="8.90803"
                           zFract="0.39116111"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08409"
                           xFract="0.96438689"
                           y3="1.90744"
                           yFract="0.42528182"
                           z3="8.70057"
                           zFract="0.38948696"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.68012"
                           xFract="0.42498886"
                           y3="4.32023"
                           yFract="0.96323621"
                           z3="8.69998"
                           zFract="0.38948069"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08878"
                           xFract="0.14030927"
                           y3="0.63193"
                           yFract="0.14089478"
                           z3="5.32734"
                           zFract="0.24698482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35592"
                           xFract="0.13562637"
                           y3="2.87984"
                           yFract="0.64208761"
                           z3="5.52453"
                           zFract="0.24887164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6717"
                           xFract="0.64184293"
                           y3="0.6123"
                           yFract="0.13651809"
                           z3="5.52508"
                           zFract="0.24888792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96881"
                           xFract="0.64122819"
                           y3="2.87575"
                           yFract="0.64117571"
                           z3="5.68413"
                           zFract="0.24886402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26841"
                           xFract="0.29244722"
                           y3="1.3155"
                           yFract="0.29330319"
                           z3="7.56046"
                           zFract="0.34773004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55047"
                           xFract="0.29108527"
                           y3="3.55948"
                           yFract="0.79361979"
                           z3="7.70637"
                           zFract="0.34716254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8550"
                           xFract="0.7929023"
                           y3="1.31197"
                           yFract="0.29251614"
                           z3="7.71783"
                           zFract="0.34769223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1120"
                           xFract="0.78863133"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="8.33429"
                           zFract="0.36941239"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85427"
                           xFract="0.75173339"
                           y3="3.42211"
                           yFract="0.76299185"
                           z3="10.84129"
                           zFract="0.48855452"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.51096"
                           xFract="0.45335427"
                           y3="2.02964"
                           yFract="0.45252747"
                           z3="8.49253"
                           zFract="0.38689867"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48963"
                           xFract="0.96685048"
                           y3="4.33192"
                           yFract="0.96584261"
                           z3="8.90814"
                           zFract="0.39116895"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0838"
                           xFract="0.96443079"
                           y3="1.90654"
                           yFract="0.42508116"
                           z3="8.70062"
                           zFract="0.38949166"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.67976"
                           xFract="0.42488816"
                           y3="4.32051"
                           yFract="0.96329864"
                           z3="8.70051"
                           zFract="0.38950625"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.0859"
                           xFract="0.14000015"
                           y3="0.6297"
                           yFract="0.14039758"
                           z3="5.32826"
                           zFract="0.24704023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35494"
                           xFract="0.13539248"
                           y3="2.88024"
                           yFract="0.6421768"
                           z3="5.52232"
                           zFract="0.2487696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67149"
                           xFract="0.64194449"
                           y3="0.61102"
                           yFract="0.1362327"
                           z3="5.52367"
                           zFract="0.24882418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96961"
                           xFract="0.64133399"
                           y3="2.87619"
                           yFract="0.64127381"
                           z3="5.68454"
                           zFract="0.24888031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26788"
                           xFract="0.29238918"
                           y3="1.3151"
                           yFract="0.29321401"
                           z3="7.55726"
                           zFract="0.34758136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55089"
                           xFract="0.29141636"
                           y3="3.55723"
                           yFract="0.79311813"
                           z3="7.70771"
                           zFract="0.34722827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85372"
                           xFract="0.79256599"
                           y3="1.31277"
                           yFract="0.29269451"
                           z3="7.71789"
                           zFract="0.34769741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11036"
                           xFract="0.78841756"
                           y3="3.53759"
                           yFract="0.78873921"
                           z3="8.35026"
                           zFract="0.37017166"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.85309"
                           xFract="0.75145306"
                           y3="3.42258"
                           yFract="0.76309664"
                           z3="10.85352"
                           zFract="0.48913378"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.5073"
                           xFract="0.45290991"
                           y3="2.02727"
                           yFract="0.45199905"
                           z3="8.4906"
                           zFract="0.38682219"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48795"
                           xFract="0.96660343"
                           y3="4.33122"
                           yFract="0.96568654"
                           z3="8.90471"
                           zFract="0.39101324"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08609"
                           xFract="0.96529332"
                           y3="1.90276"
                           yFract="0.42423837"
                           z3="8.70434"
                           zFract="0.38966676"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.67853"
                           xFract="0.42410061"
                           y3="4.32546"
                           yFract="0.96440229"
                           z3="8.70375"
                           zFract="0.3896543"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07727"
                           xFract="0.13907583"
                           y3="0.6230"
                           yFract="0.13890375"
                           z3="5.33102"
                           zFract="0.24720646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35202"
                           xFract="0.13469468"
                           y3="2.88144"
                           yFract="0.64244435"
                           z3="5.51568"
                           zFract="0.24846295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67084"
                           xFract="0.64224419"
                           y3="0.60719"
                           yFract="0.13537876"
                           z3="5.51943"
                           zFract="0.24863254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97204"
                           xFract="0.64165384"
                           y3="2.87754"
                           yFract="0.64157481"
                           z3="5.68577"
                           zFract="0.24892904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26628"
                           xFract="0.29221535"
                           y3="1.31388"
                           yFract="0.29294199"
                           z3="7.54769"
                           zFract="0.34713679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55213"
                           xFract="0.29240464"
                           y3="3.55049"
                           yFract="0.79161539"
                           z3="7.71174"
                           zFract="0.34742596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84988"
                           xFract="0.79155594"
                           y3="1.31518"
                           yFract="0.29323184"
                           z3="7.71808"
                           zFract="0.34771343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10543"
                           xFract="0.7877732"
                           y3="3.53481"
                           yFract="0.78811938"
                           z3="8.39819"
                           zFract="0.3724504"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.84955"
                           xFract="0.75061208"
                           y3="3.42399"
                           yFract="0.76341101"
                           z3="10.89022"
                           zFract="0.49087202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49632"
                           xFract="0.45157792"
                           y3="2.02015"
                           yFract="0.45041158"
                           z3="8.4848"
                           zFract="0.3865923"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48293"
                           xFract="0.96586504"
                           y3="4.32913"
                           yFract="0.96522055"
                           z3="8.89443"
                           zFract="0.39054652"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09296"
                           xFract="0.96788094"
                           y3="1.89142"
                           yFract="0.42171001"
                           z3="8.71549"
                           zFract="0.39019159"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.67482"
                           xFract="0.42173519"
                           y3="4.3403"
                           yFract="0.96771101"
                           z3="8.71347"
                           zFract="0.39009851"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07419"
                           xFract="0.13874582"
                           y3="0.62061"
                           yFract="0.13837088"
                           z3="5.3320"
                           zFract="0.24726554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35098"
                           xFract="0.13444698"
                           y3="2.88186"
                           yFract="0.64253799"
                           z3="5.51331"
                           zFract="0.2483535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67061"
                           xFract="0.64235188"
                           y3="0.60582"
                           yFract="0.13507331"
                           z3="5.51791"
                           zFract="0.24856382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9729"
                           xFract="0.6417668"
                           y3="2.87802"
                           yFract="0.64168183"
                           z3="5.68621"
                           zFract="0.2489465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26571"
                           xFract="0.29215291"
                           y3="1.31345"
                           yFract="0.29284612"
                           z3="7.54427"
                           zFract="0.3469779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55258"
                           xFract="0.2927593"
                           y3="3.54808"
                           yFract="0.79107805"
                           z3="7.71318"
                           zFract="0.34749658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84851"
                           xFract="0.79119668"
                           y3="1.31603"
                           yFract="0.29342136"
                           z3="7.71814"
                           zFract="0.34771879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10367"
                           xFract="0.787544"
                           y3="3.53381"
                           yFract="0.78789642"
                           z3="8.41532"
                           zFract="0.37326483"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.84829"
                           xFract="0.75031295"
                           y3="3.42449"
                           yFract="0.76352249"
                           z3="10.90334"
                           zFract="0.49149343"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49239"
                           xFract="0.45110134"
                           y3="2.0176"
                           yFract="0.44984304"
                           z3="8.48272"
                           zFract="0.38650983"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48114"
                           xFract="0.96560228"
                           y3="4.32838"
                           yFract="0.96505333"
                           z3="8.89076"
                           zFract="0.3903799"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09542"
                           xFract="0.96880744"
                           y3="1.88736"
                           yFract="0.42080479"
                           z3="8.71948"
                           zFract="0.3903794"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.67349"
                           xFract="0.42088944"
                           y3="4.3456"
                           yFract="0.96889269"
                           z3="8.71695"
                           zFract="0.39025758"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.0781"
                           xFract="0.13927517"
                           y3="0.62265"
                           yFract="0.13882572"
                           z3="5.33039"
                           zFract="0.24717494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35157"
                           xFract="0.13523074"
                           y3="2.87583"
                           yFract="0.64119355"
                           z3="5.51824"
                           zFract="0.24859432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66546"
                           xFract="0.64109524"
                           y3="0.60817"
                           yFract="0.13559726"
                           z3="5.5228"
                           zFract="0.24880532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96988"
                           xFract="0.64136175"
                           y3="2.87641"
                           yFract="0.64132286"
                           z3="5.68668"
                           zFract="0.24898006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2608"
                           xFract="0.29162681"
                           y3="1.30964"
                           yFract="0.29199665"
                           z3="7.53694"
                           zFract="0.34665283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54823"
                           xFract="0.29204271"
                           y3="3.54696"
                           yFract="0.79082834"
                           z3="7.71755"
                           zFract="0.34771705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84542"
                           xFract="0.79138117"
                           y3="1.30899"
                           yFract="0.29185172"
                           z3="7.71841"
                           zFract="0.34775219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09552"
                           xFract="0.78645149"
                           y3="3.52946"
                           yFract="0.78692655"
                           z3="8.44408"
                           zFract="0.37465163"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.84618"
                           xFract="0.74977064"
                           y3="3.4257"
                           yFract="0.76379227"
                           z3="10.92224"
                           zFract="0.49238862"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49113"
                           xFract="0.45072892"
                           y3="2.01876"
                           yFract="0.45010167"
                           z3="8.48211"
                           zFract="0.38648276"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48684"
                           xFract="0.9663222"
                           y3="4.33182"
                           yFract="0.96582031"
                           z3="8.88788"
                           zFract="0.39022192"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09759"
                           xFract="0.96982559"
                           y3="1.88197"
                           yFract="0.41960304"
                           z3="8.7262"
                           zFract="0.39069899"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.66907"
                           xFract="0.41944185"
                           y3="4.35094"
                           yFract="0.9700833"
                           z3="8.72194"
                           zFract="0.39049669"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08016"
                           xFract="0.13955459"
                           y3="0.62372"
                           yFract="0.13906428"
                           z3="5.32954"
                           zFract="0.24712713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35188"
                           xFract="0.13564274"
                           y3="2.87266"
                           yFract="0.64048677"
                           z3="5.52084"
                           zFract="0.24872131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66275"
                           xFract="0.6404336"
                           y3="0.60941"
                           yFract="0.13587373"
                           z3="5.52538"
                           zFract="0.24893271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96829"
                           xFract="0.64114876"
                           y3="2.87556"
                           yFract="0.64113335"
                           z3="5.68693"
                           zFract="0.24899786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25822"
                           xFract="0.29135015"
                           y3="1.30764"
                           yFract="0.29155073"
                           z3="7.53308"
                           zFract="0.34648161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54595"
                           xFract="0.29166634"
                           y3="3.54638"
                           yFract="0.79069902"
                           z3="7.71985"
                           zFract="0.34783304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84379"
                           xFract="0.79147809"
                           y3="1.30528"
                           yFract="0.29102454"
                           z3="7.71855"
                           zFract="0.3477697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09124"
                           xFract="0.78587838"
                           y3="3.52717"
                           yFract="0.78641597"
                           z3="8.4592"
                           zFract="0.37538071"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.84507"
                           xFract="0.74948497"
                           y3="3.42634"
                           yFract="0.76393497"
                           z3="10.93218"
                           zFract="0.49285942"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49047"
                           xFract="0.45053357"
                           y3="2.01937"
                           yFract="0.45023767"
                           z3="8.48178"
                           zFract="0.38646809"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48983"
                           xFract="0.96669923"
                           y3="4.33363"
                           yFract="0.96622387"
                           z3="8.88637"
                           zFract="0.39013907"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09873"
                           xFract="0.9703614"
                           y3="1.87913"
                           yFract="0.41896984"
                           z3="8.72973"
                           zFract="0.39086688"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.66674"
                           xFract="0.41867931"
                           y3="4.35375"
                           yFract="0.97070981"
                           z3="8.72457"
                           zFract="0.39062273"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08093"
                           xFract="0.13965459"
                           y3="0.62416"
                           yFract="0.13916239"
                           z3="5.32579"
                           zFract="0.24694736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35178"
                           xFract="0.13546459"
                           y3="2.87409"
                           yFract="0.6408056"
                           z3="5.52616"
                           zFract="0.24897004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6640"
                           xFract="0.64096402"
                           y3="0.60681"
                           yFract="0.13529404"
                           z3="5.52819"
                           zFract="0.24906594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9645"
                           xFract="0.64071036"
                           y3="2.87291"
                           yFract="0.6405425"
                           z3="5.69022"
                           zFract="0.24916834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25513"
                           xFract="0.29078608"
                           y3="1.30734"
                           yFract="0.29148384"
                           z3="7.53666"
                           zFract="0.34665983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54523"
                           xFract="0.2918992"
                           y3="3.54303"
                           yFract="0.78995211"
                           z3="7.7204"
                           zFract="0.34786664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84069"
                           xFract="0.79080658"
                           y3="1.30593"
                           yFract="0.29116947"
                           z3="7.71966"
                           zFract="0.34782989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08448"
                           xFract="0.78517232"
                           y3="3.52176"
                           yFract="0.78520976"
                           z3="8.48602"
                           zFract="0.3766738"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.84206"
                           xFract="0.7486054"
                           y3="3.42902"
                           yFract="0.7645325"
                           z3="10.94441"
                           zFract="0.49344027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49152"
                           xFract="0.4506144"
                           y3="2.02047"
                           yFract="0.45048293"
                           z3="8.48028"
                           zFract="0.3863925"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49206"
                           xFract="0.96707038"
                           y3="4.33417"
                           yFract="0.96634427"
                           z3="8.89295"
                           zFract="0.39044198"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0960"
                           xFract="0.97034783"
                           y3="1.8745"
                           yFract="0.41793754"
                           z3="8.73286"
                           zFract="0.39103007"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.66045"
                           xFract="0.41754323"
                           y3="4.35303"
                           yFract="0.97054928"
                           z3="8.72877"
                           zFract="0.39084011"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08151"
                           xFract="0.13972896"
                           y3="0.6245"
                           yFract="0.13923819"
                           z3="5.32296"
                           zFract="0.24681169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3517"
                           xFract="0.13533029"
                           y3="2.87516"
                           yFract="0.64104416"
                           z3="5.53017"
                           zFract="0.24915756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66493"
                           xFract="0.64136039"
                           y3="0.60486"
                           yFract="0.13485927"
                           z3="5.53031"
                           zFract="0.24916647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96165"
                           xFract="0.6403815"
                           y3="2.87091"
                           yFract="0.64009659"
                           z3="5.6927"
                           zFract="0.24929684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2528"
                           xFract="0.29036006"
                           y3="1.30712"
                           yFract="0.29143479"
                           z3="7.53935"
                           zFract="0.34679375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5447"
                           xFract="0.29207661"
                           y3="3.54051"
                           yFract="0.78939025"
                           z3="7.72081"
                           zFract="0.34789171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83834"
                           xFract="0.79029894"
                           y3="1.30641"
                           yFract="0.29127649"
                           z3="7.7205"
                           zFract="0.34787548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07938"
                           xFract="0.78463947"
                           y3="3.51768"
                           yFract="0.78430009"
                           z3="8.50624"
                           zFract="0.37764869"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83979"
                           xFract="0.7479422"
                           y3="3.43104"
                           yFract="0.76498288"
                           z3="10.95363"
                           zFract="0.49387817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49231"
                           xFract="0.45067384"
                           y3="2.02131"
                           yFract="0.45067022"
                           z3="8.47915"
                           zFract="0.38633554"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49374"
                           xFract="0.96734964"
                           y3="4.33458"
                           yFract="0.96643568"
                           z3="8.89791"
                           zFract="0.39067031"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09395"
                           xFract="0.97033912"
                           y3="1.87101"
                           yFract="0.41715941"
                           z3="8.73522"
                           zFract="0.39115309"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.65571"
                           xFract="0.41668683"
                           y3="4.35249"
                           yFract="0.97042888"
                           z3="8.73194"
                           zFract="0.39100415"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08045"
                           xFract="0.13958511"
                           y3="0.62395"
                           yFract="0.13911556"
                           z3="5.32398"
                           zFract="0.24686376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34972"
                           xFract="0.13465985"
                           y3="2.87775"
                           yFract="0.64162163"
                           z3="5.53206"
                           zFract="0.24924806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66608"
                           xFract="0.64200142"
                           y3="0.60109"
                           yFract="0.13401871"
                           z3="5.53157"
                           zFract="0.24922886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96114"
                           xFract="0.64040285"
                           y3="2.86983"
                           yFract="0.63985579"
                           z3="5.69376"
                           zFract="0.24935009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25167"
                           xFract="0.29032929"
                           y3="1.30543"
                           yFract="0.29105799"
                           z3="7.54576"
                           zFract="0.34710206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54136"
                           xFract="0.29101663"
                           y3="3.54424"
                           yFract="0.79022189"
                           z3="7.7199"
                           zFract="0.34785221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83858"
                           xFract="0.79077515"
                           y3="1.30254"
                           yFract="0.29041363"
                           z3="7.72128"
                           zFract="0.34791802"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07928"
                           xFract="0.78450019"
                           y3="3.51876"
                           yFract="0.78454088"
                           z3="8.52979"
                           zFract="0.37875755"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83727"
                           xFract="0.74717957"
                           y3="3.43352"
                           yFract="0.76553582"
                           z3="10.96767"
                           zFract="0.49454328"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49199"
                           xFract="0.45070748"
                           y3="2.02045"
                           yFract="0.45047847"
                           z3="8.4802"
                           zFract="0.3863874"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.49107"
                           xFract="0.96708889"
                           y3="4.33228"
                           yFract="0.96592287"
                           z3="8.9055"
                           zFract="0.39103972"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08833"
                           xFract="0.96989455"
                           y3="1.86523"
                           yFract="0.4158707"
                           z3="8.73859"
                           zFract="0.39133785"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.64874"
                           xFract="0.41565696"
                           y3="4.34963"
                           yFract="0.96979122"
                           z3="8.73571"
                           zFract="0.39120679"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07929"
                           xFract="0.1394286"
                           y3="0.62334"
                           yFract="0.13897956"
                           z3="5.32509"
                           zFract="0.24692046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34754"
                           xFract="0.13392408"
                           y3="2.88058"
                           yFract="0.6422526"
                           z3="5.53413"
                           zFract="0.24934722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66735"
                           xFract="0.64270675"
                           y3="0.59695"
                           yFract="0.13309566"
                           z3="5.53295"
                           zFract="0.24929717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96059"
                           xFract="0.64042868"
                           y3="2.86864"
                           yFract="0.63959047"
                           z3="5.69493"
                           zFract="0.24940883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25043"
                           xFract="0.29029614"
                           y3="1.30357"
                           yFract="0.29064328"
                           z3="7.55282"
                           zFract="0.34744162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53769"
                           xFract="0.28985176"
                           y3="3.54834"
                           yFract="0.79113602"
                           z3="7.7189"
                           zFract="0.34780881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83885"
                           xFract="0.79130048"
                           y3="1.29828"
                           yFract="0.28946383"
                           z3="7.72214"
                           zFract="0.34796491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07917"
                           xFract="0.78434788"
                           y3="3.51994"
                           yFract="0.78480397"
                           z3="8.55569"
                           zFract="0.37997707"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.8345"
                           xFract="0.74634196"
                           y3="3.43624"
                           yFract="0.76614227"
                           z3="10.9831"
                           zFract="0.49527425"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49163"
                           xFract="0.45074117"
                           y3="2.01952"
                           yFract="0.45027112"
                           z3="8.48136"
                           zFract="0.38644469"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48813"
                           xFract="0.9668026"
                           y3="4.32974"
                           yFract="0.96535656"
                           z3="8.91385"
                           zFract="0.39144614"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08215"
                           xFract="0.96940613"
                           y3="1.85887"
                           yFract="0.41445268"
                           z3="8.74229"
                           zFract="0.39154076"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.64107"
                           xFract="0.41452175"
                           y3="4.3465"
                           yFract="0.96909336"
                           z3="8.73985"
                           zFract="0.39142935"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08008"
                           xFract="0.13952246"
                           y3="0.62387"
                           yFract="0.13909773"
                           z3="5.32913"
                           zFract="0.24710778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34605"
                           xFract="0.13397254"
                           y3="2.87755"
                           yFract="0.64157704"
                           z3="5.53408"
                           zFract="0.24935422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66388"
                           xFract="0.64198703"
                           y3="0.59739"
                           yFract="0.13319376"
                           z3="5.53464"
                           zFract="0.24938613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96034"
                           xFract="0.64043143"
                           y3="2.86818"
                           yFract="0.63948791"
                           z3="5.69458"
                           zFract="0.24939382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25186"
                           xFract="0.29059481"
                           y3="1.30337"
                           yFract="0.29059869"
                           z3="7.55881"
                           zFract="0.34772025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53441"
                           xFract="0.28935313"
                           y3="3.54712"
                           yFract="0.79086401"
                           z3="7.71835"
                           zFract="0.34779438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8363"
                           xFract="0.79096409"
                           y3="1.29687"
                           yFract="0.28914945"
                           z3="7.72313"
                           zFract="0.3480213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0768"
                           xFract="0.78402962"
                           y3="3.51868"
                           yFract="0.78452305"
                           z3="8.5767"
                           zFract="0.38097663"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83232"
                           xFract="0.74565729"
                           y3="3.43861"
                           yFract="0.76667068"
                           z3="11.00426"
                           zFract="0.49627426"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49153"
                           xFract="0.45074183"
                           y3="2.01934"
                           yFract="0.45023099"
                           z3="8.48197"
                           zFract="0.38647404"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48548"
                           xFract="0.96653573"
                           y3="4.32753"
                           yFract="0.96486382"
                           z3="8.9247"
                           zFract="0.39196905"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0750"
                           xFract="0.96833813"
                           y3="1.85604"
                           yFract="0.4138217"
                           z3="8.74678"
                           zFract="0.39177782"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.63505"
                           xFract="0.41394321"
                           y3="4.34123"
                           yFract="0.96791836"
                           z3="8.74462"
                           zFract="0.39168043"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.08075"
                           xFract="0.13960091"
                           y3="0.62433"
                           yFract="0.13920029"
                           z3="5.33258"
                           zFract="0.24726775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34478"
                           xFract="0.13401578"
                           y3="2.87495"
                           yFract="0.64099734"
                           z3="5.53404"
                           zFract="0.24936034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66092"
                           xFract="0.64137257"
                           y3="0.59777"
                           yFract="0.13327849"
                           z3="5.53608"
                           zFract="0.24946193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96012"
                           xFract="0.64043222"
                           y3="2.86779"
                           yFract="0.63940095"
                           z3="5.69429"
                           zFract="0.24938143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25307"
                           xFract="0.29084762"
                           y3="1.3032"
                           yFract="0.29056079"
                           z3="7.56392"
                           zFract="0.34795798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5316"
                           xFract="0.28892649"
                           y3="3.54607"
                           yFract="0.79062991"
                           z3="7.71788"
                           zFract="0.34778208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83412"
                           xFract="0.7906759"
                           y3="1.29567"
                           yFract="0.2888819"
                           z3="7.72399"
                           zFract="0.34807014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07478"
                           xFract="0.78375905"
                           y3="3.5176"
                           yFract="0.78428225"
                           z3="8.59463"
                           zFract="0.38182965"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83045"
                           xFract="0.74507142"
                           y3="3.44063"
                           yFract="0.76712106"
                           z3="11.02233"
                           zFract="0.49712828"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49144"
                           xFract="0.45074109"
                           y3="2.01919"
                           yFract="0.45019754"
                           z3="8.48248"
                           zFract="0.3864986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48322"
                           xFract="0.96630871"
                           y3="4.32564"
                           yFract="0.96444242"
                           z3="8.93397"
                           zFract="0.39241581"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.0689"
                           xFract="0.9674276"
                           y3="1.85362"
                           yFract="0.41328214"
                           z3="8.75061"
                           zFract="0.39198004"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62991"
                           xFract="0.41344928"
                           y3="4.33673"
                           yFract="0.96691504"
                           z3="8.7487"
                           zFract="0.39189514"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07965"
                           xFract="0.13950264"
                           y3="0.6233"
                           yFract="0.13897064"
                           z3="5.33486"
                           zFract="0.24738014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34613"
                           xFract="0.13465438"
                           y3="2.87155"
                           yFract="0.64023928"
                           z3="5.53279"
                           zFract="0.24930319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65937"
                           xFract="0.64069974"
                           y3="0.60113"
                           yFract="0.13402763"
                           z3="5.53662"
                           zFract="0.24948626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95867"
                           xFract="0.64015744"
                           y3="2.86774"
                           yFract="0.6393898"
                           z3="5.69357"
                           zFract="0.24935175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24756"
                           xFract="0.29002338"
                           y3="1.30103"
                           yFract="0.29007697"
                           z3="7.56703"
                           zFract="0.34812414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52972"
                           xFract="0.28886179"
                           y3="3.54338"
                           yFract="0.79003014"
                           z3="7.72083"
                           zFract="0.34793109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83307"
                           xFract="0.79061285"
                           y3="1.29441"
                           yFract="0.28860097"
                           z3="7.72618"
                           zFract="0.34817853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06923"
                           xFract="0.78319362"
                           y3="3.51303"
                           yFract="0.78326332"
                           z3="8.60369"
                           zFract="0.38228048"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82912"
                           xFract="0.744701"
                           y3="3.44165"
                           yFract="0.76734848"
                           z3="11.03063"
                           zFract="0.49752176"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4918"
                           xFract="0.45065853"
                           y3="2.02056"
                           yFract="0.450503"
                           z3="8.48491"
                           zFract="0.38660984"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48523"
                           xFract="0.96656736"
                           y3="4.32681"
                           yFract="0.96470329"
                           z3="8.93838"
                           zFract="0.39261599"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06783"
                           xFract="0.96694974"
                           y3="1.85606"
                           yFract="0.41382616"
                           z3="8.75303"
                           zFract="0.39209316"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62974"
                           xFract="0.41368296"
                           y3="4.33433"
                           yFract="0.96637994"
                           z3="8.75071"
                           zFract="0.39199441"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07942"
                           xFract="0.1394815"
                           y3="0.62309"
                           yFract="0.13892382"
                           z3="5.33532"
                           zFract="0.24740284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3464"
                           xFract="0.13478321"
                           y3="2.87086"
                           yFract="0.64008544"
                           z3="5.53254"
                           zFract="0.24929178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65906"
                           xFract="0.64056429"
                           y3="0.60181"
                           yFract="0.13417924"
                           z3="5.53673"
                           zFract="0.2494912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95838"
                           xFract="0.64010249"
                           y3="2.86773"
                           yFract="0.63938757"
                           z3="5.69343"
                           zFract="0.249346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24644"
                           xFract="0.28985572"
                           y3="1.30059"
                           yFract="0.28997886"
                           z3="7.56767"
                           zFract="0.34815828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52933"
                           xFract="0.28884748"
                           y3="3.54283"
                           yFract="0.78990752"
                           z3="7.72143"
                           zFract="0.34796142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83285"
                           xFract="0.79059919"
                           y3="1.29415"
                           yFract="0.288543"
                           z3="7.72663"
                           zFract="0.34820082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06809"
                           xFract="0.78307652"
                           y3="3.5121"
                           yFract="0.78305597"
                           z3="8.60554"
                           zFract="0.38237255"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82884"
                           xFract="0.74462355"
                           y3="3.44186"
                           yFract="0.7673953"
                           z3="11.03233"
                           zFract="0.49760237"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49188"
                           xFract="0.4506429"
                           y3="2.02084"
                           yFract="0.45056543"
                           z3="8.4854"
                           zFract="0.38663225"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48564"
                           xFract="0.96661997"
                           y3="4.32705"
                           yFract="0.9647568"
                           z3="8.93928"
                           zFract="0.39265684"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06762"
                           xFract="0.96685472"
                           y3="1.85655"
                           yFract="0.41393541"
                           z3="8.75353"
                           zFract="0.39211652"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.6297"
                           xFract="0.41372965"
                           y3="4.33384"
                           yFract="0.96627069"
                           z3="8.75112"
                           zFract="0.39201468"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07665"
                           xFract="0.13913922"
                           y3="0.62135"
                           yFract="0.13853587"
                           z3="5.33567"
                           zFract="0.24743025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34679"
                           xFract="0.13495301"
                           y3="2.87001"
                           yFract="0.63989592"
                           z3="5.53217"
                           zFract="0.24927463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65911"
                           xFract="0.64042069"
                           y3="0.60319"
                           yFract="0.13448693"
                           z3="5.53698"
                           zFract="0.24950054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95808"
                           xFract="0.64001672"
                           y3="2.86798"
                           yFract="0.63944331"
                           z3="5.69389"
                           zFract="0.24936814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2440"
                           xFract="0.28953838"
                           y3="1.2992"
                           yFract="0.28966895"
                           z3="7.56908"
                           zFract="0.34823413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5266"
                           xFract="0.28857847"
                           y3="3.5405"
                           yFract="0.78938802"
                           z3="7.72436"
                           zFract="0.34811134"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82965"
                           xFract="0.79024042"
                           y3="1.29181"
                           yFract="0.28802128"
                           z3="7.72894"
                           zFract="0.34832288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06834"
                           xFract="0.7830149"
                           y3="3.51309"
                           yFract="0.7832767"
                           z3="8.61137"
                           zFract="0.38264505"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82812"
                           xFract="0.74447658"
                           y3="3.44193"
                           yFract="0.76741091"
                           z3="11.03689"
                           zFract="0.49781933"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.49052"
                           xFract="0.45043662"
                           y3="2.02033"
                           yFract="0.45045172"
                           z3="8.48788"
                           zFract="0.38675395"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48538"
                           xFract="0.9665486"
                           y3="4.32724"
                           yFract="0.96479916"
                           z3="8.93971"
                           zFract="0.39267754"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06799"
                           xFract="0.96685851"
                           y3="1.85716"
                           yFract="0.41407142"
                           z3="8.75676"
                           zFract="0.39226673"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62986"
                           xFract="0.41380834"
                           y3="4.33341"
                           yFract="0.96617482"
                           z3="8.75285"
                           zFract="0.3920965"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07504"
                           xFract="0.13894125"
                           y3="0.62033"
                           yFract="0.13830845"
                           z3="5.33587"
                           zFract="0.24744602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34701"
                           xFract="0.13504997"
                           y3="2.86952"
                           yFract="0.63978667"
                           z3="5.53195"
                           zFract="0.24926444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65913"
                           xFract="0.6403346"
                           y3="0.6040"
                           yFract="0.13466752"
                           z3="5.53712"
                           zFract="0.24950573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95791"
                           xFract="0.6399672"
                           y3="2.86813"
                           yFract="0.63947676"
                           z3="5.69416"
                           zFract="0.24938111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24257"
                           xFract="0.28935188"
                           y3="1.29839"
                           yFract="0.28948835"
                           z3="7.56991"
                           zFract="0.34827874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5250"
                           xFract="0.28842018"
                           y3="3.53914"
                           yFract="0.7890848"
                           z3="7.72607"
                           zFract="0.34819885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82778"
                           xFract="0.79003216"
                           y3="1.29043"
                           yFract="0.2877136"
                           z3="7.73029"
                           zFract="0.34839423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06848"
                           xFract="0.78297866"
                           y3="3.51366"
                           yFract="0.78340379"
                           z3="8.61479"
                           zFract="0.38280495"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.8277"
                           xFract="0.74439094"
                           y3="3.44197"
                           yFract="0.76741982"
                           z3="11.03956"
                           zFract="0.49794636"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48973"
                           xFract="0.45031721"
                           y3="2.02003"
                           yFract="0.45038483"
                           z3="8.48933"
                           zFract="0.3868251"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48523"
                           xFract="0.96650739"
                           y3="4.32735"
                           yFract="0.96482368"
                           z3="8.93996"
                           zFract="0.39268958"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06821"
                           xFract="0.96686217"
                           y3="1.85751"
                           yFract="0.41414945"
                           z3="8.75866"
                           zFract="0.39235509"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62995"
                           xFract="0.4138535"
                           y3="4.33316"
                           yFract="0.96611908"
                           z3="8.75387"
                           zFract="0.39214475"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07313"
                           xFract="0.13872081"
                           y3="0.61899"
                           yFract="0.13800969"
                           z3="5.33663"
                           zFract="0.24748961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34553"
                           xFract="0.1348116"
                           y3="2.86909"
                           yFract="0.6396908"
                           z3="5.53264"
                           zFract="0.24930196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65826"
                           xFract="0.64021416"
                           y3="0.60357"
                           yFract="0.13457165"
                           z3="5.53705"
                           zFract="0.24950566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95847"
                           xFract="0.6400266"
                           y3="2.86857"
                           yFract="0.63957486"
                           z3="5.69687"
                           zFract="0.24950653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24054"
                           xFract="0.28903272"
                           y3="1.29773"
                           yFract="0.2893412"
                           z3="7.57011"
                           zFract="0.34829513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52445"
                           xFract="0.28849822"
                           y3="3.53748"
                           yFract="0.78871468"
                           z3="7.72785"
                           zFract="0.34828714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82623"
                           xFract="0.78958923"
                           y3="1.29172"
                           yFract="0.28800121"
                           z3="7.73296"
                           zFract="0.34852244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06851"
                           xFract="0.78294448"
                           y3="3.51402"
                           yFract="0.78348405"
                           z3="8.62045"
                           zFract="0.38307113"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82767"
                           xFract="0.744444"
                           y3="3.44144"
                           yFract="0.76730166"
                           z3="11.04522"
                           zFract="0.4982142"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48607"
                           xFract="0.44992615"
                           y3="2.01718"
                           yFract="0.44974939"
                           z3="8.49285"
                           zFract="0.38700639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48409"
                           xFract="0.96634252"
                           y3="4.32685"
                           yFract="0.9647122"
                           z3="8.94133"
                           zFract="0.3927583"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06725"
                           xFract="0.96677542"
                           y3="1.85662"
                           yFract="0.41395102"
                           z3="8.76159"
                           zFract="0.3924975"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62855"
                           xFract="0.4136206"
                           y3="4.33282"
                           yFract="0.96604327"
                           z3="8.75558"
                           zFract="0.39222999"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07006"
                           xFract="0.13836607"
                           y3="0.61684"
                           yFract="0.13753032"
                           z3="5.33786"
                           zFract="0.24756005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34314"
                           xFract="0.13442617"
                           y3="2.8684"
                           yFract="0.63953696"
                           z3="5.53374"
                           zFract="0.24936187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65686"
                           xFract="0.64001902"
                           y3="0.60289"
                           yFract="0.13442004"
                           z3="5.53694"
                           zFract="0.24950565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95938"
                           xFract="0.64012256"
                           y3="2.86929"
                           yFract="0.63973539"
                           z3="5.70124"
                           zFract="0.24970875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23728"
                           xFract="0.2885213"
                           y3="1.29666"
                           yFract="0.28910263"
                           z3="7.57043"
                           zFract="0.34832141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52356"
                           xFract="0.28862269"
                           y3="3.53481"
                           yFract="0.78811938"
                           z3="7.73073"
                           zFract="0.34842996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82374"
                           xFract="0.78887794"
                           y3="1.29379"
                           yFract="0.28846274"
                           z3="7.73726"
                           zFract="0.34872891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06855"
                           xFract="0.78289001"
                           y3="3.51458"
                           yFract="0.78360891"
                           z3="8.62956"
                           zFract="0.38349961"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82762"
                           xFract="0.74452874"
                           y3="3.44059"
                           yFract="0.76711214"
                           z3="11.05433"
                           zFract="0.4986453"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.4802"
                           xFract="0.44929997"
                           y3="2.0126"
                           yFract="0.44872824"
                           z3="8.49851"
                           zFract="0.38729784"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48226"
                           xFract="0.96607758"
                           y3="4.32605"
                           yFract="0.96453384"
                           z3="8.94352"
                           zFract="0.39286817"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06571"
                           xFract="0.9666354"
                           y3="1.8552"
                           yFract="0.41363442"
                           z3="8.76631"
                           zFract="0.39272686"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62631"
                           xFract="0.41324641"
                           y3="4.33229"
                           yFract="0.9659251"
                           z3="8.75834"
                           zFract="0.39236747"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07108"
                           xFract="0.13848331"
                           y3="0.61756"
                           yFract="0.13769085"
                           z3="5.33745"
                           zFract="0.24753657"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34393"
                           xFract="0.13455336"
                           y3="2.86863"
                           yFract="0.63958824"
                           z3="5.53338"
                           zFract="0.24934223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65732"
                           xFract="0.6400824"
                           y3="0.60312"
                           yFract="0.13447132"
                           z3="5.53698"
                           zFract="0.24950582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95908"
                           xFract="0.64009122"
                           y3="2.86905"
                           yFract="0.63968188"
                           z3="5.69979"
                           zFract="0.24964165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23837"
                           xFract="0.28869316"
                           y3="1.29701"
                           yFract="0.28918067"
                           z3="7.57032"
                           zFract="0.34831249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52386"
                           xFract="0.28858184"
                           y3="3.5357"
                           yFract="0.78831782"
                           z3="7.72977"
                           zFract="0.34838234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82457"
                           xFract="0.78911504"
                           y3="1.2931"
                           yFract="0.2883089"
                           z3="7.73583"
                           zFract="0.34866024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06854"
                           xFract="0.78290918"
                           y3="3.51439"
                           yFract="0.78356655"
                           z3="8.62653"
                           zFract="0.38335709"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82764"
                           xFract="0.74450151"
                           y3="3.44087"
                           yFract="0.76717457"
                           z3="11.05131"
                           zFract="0.49850238"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.48215"
                           xFract="0.44950815"
                           y3="2.01412"
                           yFract="0.44906714"
                           z3="8.49663"
                           zFract="0.38720104"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48287"
                           xFract="0.96616664"
                           y3="4.32631"
                           yFract="0.96459181"
                           z3="8.94279"
                           zFract="0.39283156"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06622"
                           xFract="0.9666818"
                           y3="1.85567"
                           yFract="0.41373921"
                           z3="8.76474"
                           zFract="0.39265058"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62705"
                           xFract="0.41336948"
                           y3="4.33247"
                           yFract="0.96596524"
                           z3="8.75743"
                           zFract="0.39232213"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07145"
                           xFract="0.13849264"
                           y3="0.61812"
                           yFract="0.13781571"
                           z3="5.33905"
                           zFract="0.24761001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34329"
                           xFract="0.13455624"
                           y3="2.86749"
                           yFract="0.63933406"
                           z3="5.53485"
                           zFract="0.24941529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65555"
                           xFract="0.63971467"
                           y3="0.60335"
                           yFract="0.1345226"
                           z3="5.53805"
                           zFract="0.24956099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95755"
                           xFract="0.63992203"
                           y3="2.86791"
                           yFract="0.63942771"
                           z3="5.70119"
                           zFract="0.24971398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23708"
                           xFract="0.28850263"
                           y3="1.29648"
                           yFract="0.2890625"
                           z3="7.57034"
                           zFract="0.34831804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5240"
                           xFract="0.28863334"
                           y3="3.53548"
                           yFract="0.78826876"
                           z3="7.73215"
                           zFract="0.34849452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82453"
                           xFract="0.78896737"
                           y3="1.29436"
                           yFract="0.28858983"
                           z3="7.73848"
                           zFract="0.3487832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0638"
                           xFract="0.78231488"
                           y3="3.51149"
                           yFract="0.78291997"
                           z3="8.63213"
                           zFract="0.38363965"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82932"
                           xFract="0.74476855"
                           y3="3.44139"
                           yFract="0.76729051"
                           z3="11.05552"
                           zFract="0.49869517"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47734"
                           xFract="0.44892031"
                           y3="2.01104"
                           yFract="0.44838042"
                           z3="8.49936"
                           zFract="0.38734878"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48347"
                           xFract="0.96625154"
                           y3="4.32659"
                           yFract="0.96465423"
                           z3="8.94519"
                           zFract="0.39294252"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06392"
                           xFract="0.96635709"
                           y3="1.85459"
                           yFract="0.41349841"
                           z3="8.76683"
                           zFract="0.39275756"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62467"
                           xFract="0.4129971"
                           y3="4.33168"
                           yFract="0.9657891"
                           z3="8.7587"
                           zFract="0.39239019"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.0714"
                           xFract="0.13849186"
                           y3="0.61804"
                           yFract="0.13779787"
                           z3="5.33882"
                           zFract="0.24759944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34338"
                           xFract="0.13455587"
                           y3="2.86765"
                           yFract="0.63936974"
                           z3="5.53464"
                           zFract="0.24940487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6558"
                           xFract="0.63976633"
                           y3="0.60332"
                           yFract="0.13451591"
                           z3="5.5379"
                           zFract="0.24955325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95777"
                           xFract="0.63994569"
                           y3="2.86808"
                           yFract="0.63946561"
                           z3="5.70099"
                           zFract="0.24970363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23727"
                           xFract="0.28853048"
                           y3="1.29656"
                           yFract="0.28908034"
                           z3="7.57034"
                           zFract="0.34831736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52398"
                           xFract="0.28862614"
                           y3="3.53551"
                           yFract="0.78827545"
                           z3="7.73181"
                           zFract="0.3484785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82454"
                           xFract="0.78898929"
                           y3="1.29418"
                           yFract="0.28854969"
                           z3="7.7381"
                           zFract="0.34876555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06448"
                           xFract="0.7823997"
                           y3="3.51191"
                           yFract="0.78301361"
                           z3="8.63133"
                           zFract="0.38359927"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.82907"
                           xFract="0.74472799"
                           y3="3.44132"
                           yFract="0.7672749"
                           z3="11.05492"
                           zFract="0.49866771"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47803"
                           xFract="0.44900484"
                           y3="2.01148"
                           yFract="0.44847852"
                           z3="8.49897"
                           zFract="0.38732766"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48338"
                           xFract="0.96623858"
                           y3="4.32655"
                           yFract="0.96464532"
                           z3="8.94484"
                           zFract="0.39292634"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06425"
                           xFract="0.96640312"
                           y3="1.85475"
                           yFract="0.41353409"
                           z3="8.76653"
                           zFract="0.3927422"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62501"
                           xFract="0.4130495"
                           y3="4.3318"
                           yFract="0.96581585"
                           z3="8.75852"
                           zFract="0.39238053"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07188"
                           xFract="0.1385158"
                           y3="0.61866"
                           yFract="0.13793611"
                           z3="5.33966"
                           zFract="0.24763663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34356"
                           xFract="0.13455846"
                           y3="2.86794"
                           yFract="0.6394344"
                           z3="5.53568"
                           zFract="0.2494529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65552"
                           xFract="0.63974108"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.53922"
                           zFract="0.24961673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95621"
                           xFract="0.6397707"
                           y3="2.86694"
                           yFract="0.63921144"
                           z3="5.70051"
                           zFract="0.2496874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23729"
                           xFract="0.28855433"
                           y3="1.29638"
                           yFract="0.2890402"
                           z3="7.57109"
                           zFract="0.34835297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52183"
                           xFract="0.28824047"
                           y3="3.53524"
                           yFract="0.78821525"
                           z3="7.73319"
                           zFract="0.34855022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82292"
                           xFract="0.78887712"
                           y3="1.29237"
                           yFract="0.28814614"
                           z3="7.73934"
                           zFract="0.34883172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0632"
                           xFract="0.78227552"
                           y3="3.5108"
                           yFract="0.78276612"
                           z3="8.6351"
                           zFract="0.38378257"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83067"
                           xFract="0.74478298"
                           y3="3.44361"
                           yFract="0.76778548"
                           z3="11.05536"
                           zFract="0.49868002"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47547"
                           xFract="0.44863208"
                           y3="2.01038"
                           yFract="0.44823327"
                           z3="8.4994"
                           zFract="0.38735716"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48244"
                           xFract="0.96611571"
                           y3="4.32602"
                           yFract="0.96452715"
                           z3="8.94585"
                           zFract="0.39297756"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06294"
                           xFract="0.96631756"
                           y3="1.85324"
                           yFract="0.41319742"
                           z3="8.76802"
                           zFract="0.39281875"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62307"
                           xFract="0.41267444"
                           y3="4.3318"
                           yFract="0.96581585"
                           z3="8.75985"
                           zFract="0.39244883"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07209"
                           xFract="0.13852641"
                           y3="0.61893"
                           yFract="0.13799631"
                           z3="5.34002"
                           zFract="0.24765255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34364"
                           xFract="0.1345606"
                           y3="2.86806"
                           yFract="0.63946115"
                           z3="5.53612"
                           zFract="0.24947321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.63973009"
                           y3="0.60295"
                           yFract="0.13443342"
                           z3="5.53978"
                           zFract="0.24964366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95554"
                           xFract="0.63969559"
                           y3="2.86645"
                           yFract="0.63910219"
                           z3="5.7003"
                           zFract="0.24968025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2373"
                           xFract="0.28856515"
                           y3="1.2963"
                           yFract="0.28902237"
                           z3="7.57141"
                           zFract="0.34836816"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52091"
                           xFract="0.28807594"
                           y3="3.53512"
                           yFract="0.7881885"
                           z3="7.73378"
                           zFract="0.34858089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82222"
                           xFract="0.78882842"
                           y3="1.29159"
                           yFract="0.28797223"
                           z3="7.73988"
                           zFract="0.3488605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06264"
                           xFract="0.78222056"
                           y3="3.51032"
                           yFract="0.7826591"
                           z3="8.63673"
                           zFract="0.38386184"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83136"
                           xFract="0.74480754"
                           y3="3.44459"
                           yFract="0.76800398"
                           z3="11.05555"
                           zFract="0.49868535"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47436"
                           xFract="0.44846969"
                           y3="2.00991"
                           yFract="0.44812848"
                           z3="8.49959"
                           zFract="0.38737011"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48204"
                           xFract="0.96606392"
                           y3="4.32579"
                           yFract="0.96447587"
                           z3="8.94629"
                           zFract="0.39299985"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06237"
                           xFract="0.96628066"
                           y3="1.85258"
                           yFract="0.41305026"
                           z3="8.76866"
                           zFract="0.39285167"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62224"
                           xFract="0.41251398"
                           y3="4.3318"
                           yFract="0.96581585"
                           z3="8.76042"
                           zFract="0.3924781"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07215"
                           xFract="0.13852469"
                           y3="0.61905"
                           yFract="0.13802306"
                           z3="5.34042"
                           zFract="0.24767103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34349"
                           xFract="0.13448495"
                           y3="2.86848"
                           yFract="0.63955479"
                           z3="5.53636"
                           zFract="0.24948426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.63978673"
                           y3="0.60244"
                           yFract="0.13431971"
                           z3="5.54032"
                           zFract="0.24966998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95486"
                           xFract="0.63962077"
                           y3="2.86594"
                           yFract="0.63898848"
                           z3="5.70015"
                           zFract="0.24967599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23628"
                           xFract="0.28843126"
                           y3="1.29573"
                           yFract="0.28889528"
                           z3="7.57193"
                           zFract="0.34839657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51997"
                           xFract="0.28794197"
                           y3="3.53469"
                           yFract="0.78809263"
                           z3="7.73422"
                           zFract="0.34860507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82127"
                           xFract="0.78873583"
                           y3="1.29077"
                           yFract="0.2877894"
                           z3="7.74041"
                           zFract="0.3488896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06173"
                           xFract="0.78210905"
                           y3="3.50974"
                           yFract="0.78252979"
                           z3="8.63844"
                           zFract="0.38394606"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83239"
                           xFract="0.74476344"
                           y3="3.44678"
                           yFract="0.76849226"
                           z3="11.05708"
                           zFract="0.49875086"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47341"
                           xFract="0.44831601"
                           y3="2.00964"
                           yFract="0.44806828"
                           z3="8.49985"
                           zFract="0.38738556"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48096"
                           xFract="0.9659251"
                           y3="4.32516"
                           yFract="0.9643354"
                           z3="8.94706"
                           zFract="0.39304032"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06158"
                           xFract="0.96624899"
                           y3="1.85149"
                           yFract="0.41280724"
                           z3="8.76928"
                           zFract="0.39288501"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62116"
                           xFract="0.41231851"
                           y3="4.33168"
                           yFract="0.9657891"
                           z3="8.76108"
                           zFract="0.39251254"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07221"
                           xFract="0.13852296"
                           y3="0.61917"
                           yFract="0.13804982"
                           z3="5.34081"
                           zFract="0.24768905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34335"
                           xFract="0.13441235"
                           y3="2.86889"
                           yFract="0.63964621"
                           z3="5.53659"
                           zFract="0.24949482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.63984004"
                           y3="0.60196"
                           yFract="0.13421269"
                           z3="5.54083"
                           zFract="0.24969482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9542"
                           xFract="0.6395487"
                           y3="2.86544"
                           yFract="0.638877"
                           z3="5.70001"
                           zFract="0.24967213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23529"
                           xFract="0.28830095"
                           y3="1.29518"
                           yFract="0.28877265"
                           z3="7.57242"
                           zFract="0.34842345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51907"
                           xFract="0.2878135"
                           y3="3.53428"
                           yFract="0.78800121"
                           z3="7.73465"
                           zFract="0.34862862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82034"
                           xFract="0.78864488"
                           y3="1.28997"
                           yFract="0.28761103"
                           z3="7.74092"
                           zFract="0.34891767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06084"
                           xFract="0.78199807"
                           y3="3.50919"
                           yFract="0.78240716"
                           z3="8.6401"
                           zFract="0.38402782"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83338"
                           xFract="0.7447205"
                           y3="3.44889"
                           yFract="0.7689627"
                           z3="11.05856"
                           zFract="0.49881426"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47249"
                           xFract="0.44816703"
                           y3="2.00938"
                           yFract="0.44801031"
                           z3="8.5001"
                           zFract="0.38740044"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47992"
                           xFract="0.96579067"
                           y3="4.32456"
                           yFract="0.96420163"
                           z3="8.94782"
                           zFract="0.39308016"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06081"
                           xFract="0.96621674"
                           y3="1.85044"
                           yFract="0.41257313"
                           z3="8.76988"
                           zFract="0.39291727"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.62012"
                           xFract="0.41213078"
                           y3="4.33156"
                           yFract="0.96576234"
                           z3="8.76171"
                           zFract="0.39254544"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07233"
                           xFract="0.13852172"
                           y3="0.61939"
                           yFract="0.13809887"
                           z3="5.34159"
                           zFract="0.24772511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34307"
                           xFract="0.13426715"
                           y3="2.86971"
                           yFract="0.63982903"
                           z3="5.53705"
                           zFract="0.24951595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.63994889"
                           y3="0.60098"
                           yFract="0.13399419"
                           z3="5.54186"
                           zFract="0.24974503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95289"
                           xFract="0.6394054"
                           y3="2.86445"
                           yFract="0.63865627"
                           z3="5.69973"
                           zFract="0.24966436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23331"
                           xFract="0.28804144"
                           y3="1.29407"
                           yFract="0.28852517"
                           z3="7.57342"
                           zFract="0.34847817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51726"
                           xFract="0.28755576"
                           y3="3.53345"
                           yFract="0.78781616"
                           z3="7.7355"
                           zFract="0.34867531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81849"
                           xFract="0.7884627"
                           y3="1.28839"
                           yFract="0.28725876"
                           z3="7.74194"
                           zFract="0.34897374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05907"
                           xFract="0.78177916"
                           y3="3.50808"
                           yFract="0.78215967"
                           z3="8.64341"
                           zFract="0.38419084"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83537"
                           xFract="0.74463543"
                           y3="3.45312"
                           yFract="0.76990582"
                           z3="11.06152"
                           zFract="0.49894102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47066"
                           xFract="0.4478721"
                           y3="2.00885"
                           yFract="0.44789214"
                           z3="8.50059"
                           zFract="0.3874297"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47785"
                           xFract="0.96552376"
                           y3="4.32336"
                           yFract="0.96393408"
                           z3="8.94932"
                           zFract="0.39315886"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05929"
                           xFract="0.96615611"
                           y3="1.84834"
                           yFract="0.41210492"
                           z3="8.77107"
                           zFract="0.39298127"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.61804"
                           xFract="0.4117542"
                           y3="4.33133"
                           yFract="0.96571106"
                           z3="8.76298"
                           zFract="0.39261171"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07226"
                           xFract="0.13852152"
                           y3="0.61927"
                           yFract="0.13807211"
                           z3="5.34115"
                           zFract="0.24770477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34323"
                           xFract="0.13434917"
                           y3="2.86925"
                           yFract="0.63972647"
                           z3="5.53679"
                           zFract="0.249504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.6398878"
                           y3="0.60153"
                           yFract="0.13411681"
                           z3="5.54128"
                           zFract="0.24971676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95362"
                           xFract="0.63948544"
                           y3="2.8650"
                           yFract="0.6387789"
                           z3="5.69989"
                           zFract="0.24966888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23442"
                           xFract="0.28818717"
                           y3="1.29469"
                           yFract="0.2886634"
                           z3="7.57286"
                           zFract="0.34844753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51828"
                           xFract="0.28770187"
                           y3="3.53391"
                           yFract="0.78791872"
                           z3="7.73502"
                           zFract="0.34864897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81953"
                           xFract="0.78856492"
                           y3="1.28928"
                           yFract="0.28745719"
                           z3="7.74137"
                           zFract="0.34894237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06007"
                           xFract="0.78190363"
                           y3="3.5087"
                           yFract="0.78229791"
                           z3="8.64155"
                           zFract="0.38409922"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83425"
                           xFract="0.74468212"
                           y3="3.45075"
                           yFract="0.76937741"
                           z3="11.05986"
                           zFract="0.49886994"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47169"
                           xFract="0.44803791"
                           y3="2.00915"
                           yFract="0.44795903"
                           z3="8.50032"
                           zFract="0.3874135"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47901"
                           xFract="0.96567361"
                           y3="4.32403"
                           yFract="0.96408346"
                           z3="8.94848"
                           zFract="0.39311479"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.06014"
                           xFract="0.96618939"
                           y3="1.84952"
                           yFract="0.41236801"
                           z3="8.7704"
                           zFract="0.39294526"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.6192"
                           xFract="0.41196402"
                           y3="4.33146"
                           yFract="0.96574005"
                           z3="8.76227"
                           zFract="0.39257467"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07229"
                           xFract="0.13852065"
                           y3="0.61933"
                           yFract="0.13808549"
                           z3="5.34137"
                           zFract="0.24771495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34315"
                           xFract="0.13430816"
                           y3="2.86948"
                           yFract="0.63977775"
                           z3="5.53692"
                           zFract="0.24950997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6554"
                           xFract="0.63991779"
                           y3="0.60126"
                           yFract="0.13405661"
                           z3="5.54157"
                           zFract="0.24973088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95325"
                           xFract="0.6394439"
                           y3="2.86473"
                           yFract="0.6387187"
                           z3="5.69981"
                           zFract="0.24966663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23386"
                           xFract="0.28811334"
                           y3="1.29438"
                           yFract="0.28859429"
                           z3="7.57314"
                           zFract="0.34846286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51777"
                           xFract="0.28762881"
                           y3="3.53368"
                           yFract="0.78786744"
                           z3="7.73526"
                           zFract="0.34866214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81901"
                           xFract="0.78851437"
                           y3="1.28883"
                           yFract="0.28735686"
                           z3="7.74166"
                           zFract="0.3489583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05957"
                           xFract="0.78184139"
                           y3="3.50839"
                           yFract="0.78222879"
                           z3="8.64248"
                           zFract="0.38414503"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83481"
                           xFract="0.74465933"
                           y3="3.45193"
                           yFract="0.7696405"
                           z3="11.06069"
                           zFract="0.49890549"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47117"
                           xFract="0.44795404"
                           y3="2.0090"
                           yFract="0.44792559"
                           z3="8.50046"
                           zFract="0.38742185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47843"
                           xFract="0.96559813"
                           y3="4.3237"
                           yFract="0.96400988"
                           z3="8.9489"
                           zFract="0.39313681"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05972"
                           xFract="0.96617372"
                           y3="1.84893"
                           yFract="0.41223646"
                           z3="8.77074"
                           zFract="0.39296349"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.61862"
                           xFract="0.41185856"
                           y3="4.3314"
                           yFract="0.96572667"
                           z3="8.76262"
                           zFract="0.39259294"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="1.07195"
                           xFract="0.13849379"
                           y3="0.61898"
                           yFract="0.13800746"
                           z3="5.34126"
                           zFract="0.24771133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34259"
                           xFract="0.13423432"
                           y3="2.86917"
                           yFract="0.63970864"
                           z3="5.53657"
                           zFract="0.24949561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6550"
                           xFract="0.63988266"
                           y3="0.60088"
                           yFract="0.13397189"
                           z3="5.54135"
                           zFract="0.2497223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95357"
                           xFract="0.63947577"
                           y3="2.8650"
                           yFract="0.6387789"
                           z3="5.70049"
                           zFract="0.24969732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23249"
                           xFract="0.28789957"
                           y3="1.29392"
                           yFract="0.28849172"
                           z3="7.57311"
                           zFract="0.34846617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51811"
                           xFract="0.28776118"
                           y3="3.53308"
                           yFract="0.78773366"
                           z3="7.7350"
                           zFract="0.3486499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81871"
                           xFract="0.78837085"
                           y3="1.2896"
                           yFract="0.28752854"
                           z3="7.74164"
                           zFract="0.34895694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0582"
                           xFract="0.78165539"
                           y3="3.50768"
                           yFract="0.78207049"
                           z3="8.64285"
                           zFract="0.38416762"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="5.83461"
                           xFract="0.74449849"
                           y3="3.45303"
                           yFract="0.76988576"
                           z3="11.06231"
                           zFract="0.49898061"/>
                     <atom elementType="H"
                           id="a18"
                           x3="3.47151"
                           xFract="0.44799089"
                           y3="2.00926"
                           yFract="0.44798355"
                           z3="8.50068"
                           zFract="0.38743081"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.47747"
                           xFract="0.96549361"
                           y3="4.32297"
                           yFract="0.96384712"
                           z3="8.94958"
                           zFract="0.39317287"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05891"
                           xFract="0.966036"
                           y3="1.84876"
                           yFract="0.41219856"
                           z3="8.77085"
                           zFract="0.39297129"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.61829"
                           xFract="0.41188583"
                           y3="4.33058"
                           yFract="0.96554384"
                           z3="8.76283"
                           zFract="0.39260517"/>
                  </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 a21" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4BrCu16">
                     <atomArray count="4 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">-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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="21">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="21">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="21">-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 -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">-35.71352993</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.66654764</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-35.69786916</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.7850</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8032408E-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="1.07195"
                        xFract="0.13849379"
                        y3="0.61898"
                        yFract="0.13800746"
                        z3="5.34126"
                        zFract="0.24771133"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34259"
                        xFract="0.13423432"
                        y3="2.86917"
                        yFract="0.63970864"
                        z3="5.53657"
                        zFract="0.24949561"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6550"
                        xFract="0.63988266"
                        y3="0.60088"
                        yFract="0.13397189"
                        z3="5.54135"
                        zFract="0.2497223"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95357"
                        xFract="0.63947577"
                        y3="2.8650"
                        yFract="0.6387789"
                        z3="5.70049"
                        zFract="0.24969732"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23249"
                        xFract="0.28789957"
                        y3="1.29392"
                        yFract="0.28849172"
                        z3="7.57311"
                        zFract="0.34846617"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51811"
                        xFract="0.28776118"
                        y3="3.53308"
                        yFract="0.78773366"
                        z3="7.7350"
                        zFract="0.3486499"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81871"
                        xFract="0.78837085"
                        y3="1.2896"
                        yFract="0.28752854"
                        z3="7.74164"
                        zFract="0.34895694"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0582"
                        xFract="0.78165539"
                        y3="3.50768"
                        yFract="0.78207049"
                        z3="8.64285"
                        zFract="0.38416762"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="5.83461"
                        xFract="0.74449849"
                        y3="3.45303"
                        yFract="0.76988576"
                        z3="11.06231"
                        zFract="0.49898061"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.47151"
                        xFract="0.44799089"
                        y3="2.00926"
                        yFract="0.44798355"
                        z3="8.50068"
                        zFract="0.38743081"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.47747"
                        xFract="0.96549361"
                        y3="4.32297"
                        yFract="0.96384712"
                        z3="8.94958"
                        zFract="0.39317287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.05891"
                        xFract="0.966036"
                        y3="1.84876"
                        yFract="0.41219856"
                        z3="8.77085"
                        zFract="0.39297129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.61829"
                        xFract="0.41188583"
                        y3="4.33058"
                        yFract="0.96554384"
                        z3="8.76283"
                        zFract="0.39260517"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H4BrCu16">
                  <atomArray count="4 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
