<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-20T16:10:01.000</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="1.05485362"
                        xFract="0.13778609"
                        y3="0.595592"
                        yFract="0.13279288"
                        z3="5.40814915"
                        zFract="0.25095352"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36340728"
                        xFract="0.1405701"
                        y3="2.84836014"
                        yFract="0.63506888"
                        z3="5.49213436"
                        zFract="0.24737517"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64258867"
                        xFract="0.63620343"
                        y3="0.6124029"
                        yFract="0.13654103"
                        z3="5.54112881"
                        zFract="0.24972844"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91857473"
                        xFract="0.63466944"
                        y3="2.84735883"
                        yFract="0.63484563"
                        z3="5.64979244"
                        zFract="0.24743739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23639416"
                        xFract="0.29421304"
                        y3="1.24386981"
                        yFract="0.27733256"
                        z3="7.61061589"
                        zFract="0.35030688"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51410851"
                        xFract="0.28923948"
                        y3="3.51280398"
                        yFract="0.78321293"
                        z3="7.72786548"
                        zFract="0.34835892"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79453651"
                        xFract="0.78881548"
                        y3="1.2435171"
                        yFract="0.27725392"
                        z3="7.77056598"
                        zFract="0.3504675"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10543798"
                        xFract="0.78947993"
                        y3="3.51945658"
                        yFract="0.78469619"
                        z3="7.79135178"
                        zFract="0.34386385"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.37853464"
                        xFract="0.42386837"
                        y3="2.06461349"
                        yFract="0.46032514"
                        z3="9.82651749"
                        zFract="0.45011934"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="6.05672792"
                        xFract="0.94819869"
                        y3="2.00556805"
                        yFract="0.4471604"
                        z3="9.78990585"
                        zFract="0.44076377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.45672792"
                        xFract="0.96341626"
                        y3="4.30556804"
                        yFract="0.95996719"
                        z3="8.68990584"
                        zFract="0.38101825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HBr2Cu16">
                  <atomArray count="1 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</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="1.05485364"
                        xFract="0.13778609"
                        y3="0.59559202"
                        yFract="0.13279288"
                        z3="5.40814909"
                        zFract="0.25095352"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36340731"
                        xFract="0.1405701"
                        y3="2.84836015"
                        yFract="0.63506888"
                        z3="5.49213428"
                        zFract="0.24737517"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64258864"
                        xFract="0.63620343"
                        y3="0.61240288"
                        yFract="0.13654103"
                        z3="5.54112876"
                        zFract="0.24972844"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91857473"
                        xFract="0.63466944"
                        y3="2.84735882"
                        yFract="0.63484563"
                        z3="5.64979246"
                        zFract="0.24743739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23639414"
                        xFract="0.29421304"
                        y3="1.24386982"
                        yFract="0.27733256"
                        z3="7.61061589"
                        zFract="0.35030688"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51410855"
                        xFract="0.28923949"
                        y3="3.512804"
                        yFract="0.78321293"
                        z3="7.7278654"
                        zFract="0.34835892"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79453651"
                        xFract="0.78881548"
                        y3="1.24351712"
                        yFract="0.27725392"
                        z3="7.77056603"
                        zFract="0.3504675"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10543799"
                        xFract="0.78947993"
                        y3="3.51945659"
                        yFract="0.78469619"
                        z3="7.79135186"
                        zFract="0.34386385"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="3.37853465"
                        xFract="0.42386837"
                        y3="2.0646135"
                        yFract="0.46032514"
                        z3="9.82651749"
                        zFract="0.45011934"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="6.05672793"
                        xFract="0.94819869"
                        y3="2.00556804"
                        yFract="0.4471604"
                        z3="9.78990581"
                        zFract="0.44076377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.45672793"
                        xFract="0.96341626"
                        y3="4.30556803"
                        yFract="0.95996719"
                        z3="8.6899058"
                        zFract="0.38101825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HBr2Cu16">
                  <atomArray count="1 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">191.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE 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 2 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <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="1.05485"
                           xFract="0.13778561"
                           y3="0.59559"
                           yFract="0.13279243"
                           z3="5.40815"
                           zFract="0.25095357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36341"
                           xFract="0.14057064"
                           y3="2.84836"
                           yFract="0.63506885"
                           z3="5.49213"
                           zFract="0.24737496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64259"
                           xFract="0.63620401"
                           y3="0.6124"
                           yFract="0.13654038"
                           z3="5.54113"
                           zFract="0.2497285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91857"
                           xFract="0.6346684"
                           y3="2.84736"
                           yFract="0.63484589"
                           z3="5.64979"
                           zFract="0.24743729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23639"
                           xFract="0.29421221"
                           y3="1.24387"
                           yFract="0.2773326"
                           z3="7.61062"
                           zFract="0.35030709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51411"
                           xFract="0.28924021"
                           y3="3.5128"
                           yFract="0.78321204"
                           z3="7.72787"
                           zFract="0.34835914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79454"
                           xFract="0.78881583"
                           y3="1.24352"
                           yFract="0.27725457"
                           z3="7.77057"
                           zFract="0.35046767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10544"
                           xFract="0.78947994"
                           y3="3.51946"
                           yFract="0.78469695"
                           z3="7.79135"
                           zFract="0.34386375"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.37853"
                           xFract="0.42386786"
                           y3="2.06461"
                           yFract="0.46032436"
                           z3="9.82652"
                           zFract="0.45011948"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.05673"
                           xFract="0.94819888"
                           y3="2.00557"
                           yFract="0.44716083"
                           z3="9.78991"
                           zFract="0.44076396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45673"
                           xFract="0.96341644"
                           y3="4.30557"
                           yFract="0.95996763"
                           z3="8.68991"
                           zFract="0.38101844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0562"
                           xFract="0.1378889"
                           y3="0.59701"
                           yFract="0.13310904"
                           z3="5.40642"
                           zFract="0.25086574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36271"
                           xFract="0.14061856"
                           y3="2.84671"
                           yFract="0.63470097"
                           z3="5.49149"
                           zFract="0.24734956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6415"
                           xFract="0.63591887"
                           y3="0.61307"
                           yFract="0.13668977"
                           z3="5.54018"
                           zFract="0.24968573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9193"
                           xFract="0.6348484"
                           y3="2.84701"
                           yFract="0.63476785"
                           z3="5.65246"
                           zFract="0.24756165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23864"
                           xFract="0.29495929"
                           y3="1.24106"
                           yFract="0.27670609"
                           z3="7.60096"
                           zFract="0.34984982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5207"
                           xFract="0.29075747"
                           y3="3.51061"
                           yFract="0.78272376"
                           z3="7.72161"
                           zFract="0.34804862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79339"
                           xFract="0.78779497"
                           y3="1.25071"
                           yFract="0.27885764"
                           z3="7.76014"
                           zFract="0.34996721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10409"
                           xFract="0.78908123"
                           y3="3.5207"
                           yFract="0.78497342"
                           z3="7.7893"
                           zFract="0.34376892"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39034"
                           xFract="0.42612331"
                           y3="2.06486"
                           yFract="0.4603801"
                           z3="9.83736"
                           zFract="0.45059608"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.04346"
                           xFract="0.94536796"
                           y3="2.00796"
                           yFract="0.44769371"
                           z3="9.80542"
                           zFract="0.44152955"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.45147"
                           xFract="0.96305813"
                           y3="4.29964"
                           yFract="0.95864548"
                           z3="8.69346"
                           zFract="0.3812109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06023"
                           xFract="0.138196"
                           y3="0.60126"
                           yFract="0.13405661"
                           z3="5.40125"
                           zFract="0.25060325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36063"
                           xFract="0.1407662"
                           y3="2.84176"
                           yFract="0.63359732"
                           z3="5.48955"
                           zFract="0.24727236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63825"
                           xFract="0.63506731"
                           y3="0.61508"
                           yFract="0.13713791"
                           z3="5.53735"
                           zFract="0.24955832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92149"
                           xFract="0.63538951"
                           y3="2.84595"
                           yFract="0.63453152"
                           z3="5.66046"
                           zFract="0.2479343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24536"
                           xFract="0.29719361"
                           y3="1.23264"
                           yFract="0.27482877"
                           z3="7.57198"
                           zFract="0.3484781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54049"
                           xFract="0.29531647"
                           y3="3.50401"
                           yFract="0.78125223"
                           z3="7.70286"
                           zFract="0.34711848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78994"
                           xFract="0.78473126"
                           y3="1.27229"
                           yFract="0.28366911"
                           z3="7.72887"
                           zFract="0.34846676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10006"
                           xFract="0.78788896"
                           y3="3.52442"
                           yFract="0.78580283"
                           z3="7.78315"
                           zFract="0.34348437"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.42578"
                           xFract="0.43289382"
                           y3="2.06559"
                           yFract="0.46054286"
                           z3="9.86987"
                           zFract="0.45202544"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.00367"
                           xFract="0.93687908"
                           y3="2.01513"
                           yFract="0.44929233"
                           z3="9.85197"
                           zFract="0.4438272"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.43569"
                           xFract="0.96197986"
                           y3="4.28188"
                           yFract="0.95468572"
                           z3="8.70414"
                           zFract="0.38178965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0683"
                           xFract="0.13881214"
                           y3="0.60976"
                           yFract="0.13595177"
                           z3="5.39091"
                           zFract="0.25007824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35646"
                           xFract="0.14105842"
                           y3="2.83187"
                           yFract="0.63139225"
                           z3="5.48568"
                           zFract="0.24711844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63174"
                           xFract="0.63336338"
                           y3="0.61909"
                           yFract="0.13803198"
                           z3="5.53168"
                           zFract="0.24930307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92587"
                           xFract="0.63647175"
                           y3="2.84383"
                           yFract="0.63405884"
                           z3="5.67645"
                           zFract="0.24867913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25881"
                           xFract="0.30166417"
                           y3="1.2158"
                           yFract="0.27107413"
                           z3="7.51403"
                           zFract="0.34573509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58007"
                           xFract="0.30443334"
                           y3="3.49082"
                           yFract="0.77831139"
                           z3="7.66535"
                           zFract="0.34525772"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78305"
                           xFract="0.77860689"
                           y3="1.31544"
                           yFract="0.29328981"
                           z3="7.66633"
                           zFract="0.34546584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0920"
                           xFract="0.78550331"
                           y3="3.53187"
                           yFract="0.78746388"
                           z3="7.77085"
                           zFract="0.34291524"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.49664"
                           xFract="0.44643096"
                           y3="2.06705"
                           yFract="0.46086838"
                           z3="9.93491"
                           zFract="0.45488514"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.92409"
                           xFract="0.91990021"
                           y3="2.02948"
                           yFract="0.4524918"
                           z3="9.94508"
                           zFract="0.44842296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.40413"
                           xFract="0.95982555"
                           y3="4.24634"
                           yFract="0.94676174"
                           z3="8.72548"
                           zFract="0.38294625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06356"
                           xFract="0.13844996"
                           y3="0.60477"
                           yFract="0.1348392"
                           z3="5.39698"
                           zFract="0.25038645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35891"
                           xFract="0.1408868"
                           y3="2.83768"
                           yFract="0.63268764"
                           z3="5.48796"
                           zFract="0.24720916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63556"
                           xFract="0.63436401"
                           y3="0.61673"
                           yFract="0.1375058"
                           z3="5.53501"
                           zFract="0.249453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9233"
                           xFract="0.63583717"
                           y3="2.84507"
                           yFract="0.63433531"
                           z3="5.66706"
                           zFract="0.24824174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25091"
                           xFract="0.29903846"
                           y3="1.22569"
                           yFract="0.2732792"
                           z3="7.54805"
                           zFract="0.3473454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55684"
                           xFract="0.29908269"
                           y3="3.49856"
                           yFract="0.7800371"
                           z3="7.68737"
                           zFract="0.34635006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7871"
                           xFract="0.78220308"
                           y3="1.29011"
                           yFract="0.28764225"
                           z3="7.70304"
                           zFract="0.34722732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09673"
                           xFract="0.7869031"
                           y3="3.5275"
                           yFract="0.78648955"
                           z3="7.77807"
                           zFract="0.34324931"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.45504"
                           xFract="0.43848399"
                           y3="2.06619"
                           yFract="0.46067664"
                           z3="9.89673"
                           zFract="0.45320644"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97081"
                           xFract="0.92986769"
                           y3="2.02106"
                           yFract="0.45061448"
                           z3="9.89043"
                           zFract="0.44572549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.42266"
                           xFract="0.96109118"
                           y3="4.2672"
                           yFract="0.95141267"
                           z3="8.71295"
                           zFract="0.38226715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06567"
                           xFract="0.13858467"
                           y3="0.60723"
                           yFract="0.13538768"
                           z3="5.38967"
                           zFract="0.25003159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35742"
                           xFract="0.14087529"
                           y3="2.83519"
                           yFract="0.63213247"
                           z3="5.48552"
                           zFract="0.24710258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63462"
                           xFract="0.63410676"
                           y3="0.61741"
                           yFract="0.13765741"
                           z3="5.52841"
                           zFract="0.24914338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92572"
                           xFract="0.63631947"
                           y3="2.84494"
                           yFract="0.63430633"
                           z3="5.66913"
                           zFract="0.24833257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25093"
                           xFract="0.29912563"
                           y3="1.22494"
                           yFract="0.27311198"
                           z3="7.53304"
                           zFract="0.34663888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56143"
                           xFract="0.30002116"
                           y3="3.4981"
                           yFract="0.77993454"
                           z3="7.67739"
                           zFract="0.34586703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.78217284"
                           y3="1.29409"
                           yFract="0.28852963"
                           z3="7.68469"
                           zFract="0.34634933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10045"
                           xFract="0.78749457"
                           y3="3.52865"
                           yFract="0.78674595"
                           z3="7.77879"
                           zFract="0.34327061"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.44017"
                           xFract="0.43551811"
                           y3="2.06701"
                           yFract="0.46085946"
                           z3="9.92017"
                           zFract="0.45435317"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98348"
                           xFract="0.93184182"
                           y3="2.02534"
                           yFract="0.45156874"
                           z3="9.92635"
                           zFract="0.44737539"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.41208"
                           xFract="0.96003199"
                           y3="4.25832"
                           yFract="0.94943279"
                           z3="8.71322"
                           zFract="0.38232524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07198"
                           xFract="0.13898716"
                           y3="0.61459"
                           yFract="0.13702866"
                           z3="5.36775"
                           zFract="0.24896757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35295"
                           xFract="0.14083852"
                           y3="2.82774"
                           yFract="0.63047143"
                           z3="5.47823"
                           zFract="0.2467842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63179"
                           xFract="0.63333196"
                           y3="0.61946"
                           yFract="0.13811448"
                           z3="5.50863"
                           zFract="0.24821551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9330"
                           xFract="0.63777022"
                           y3="2.84455"
                           yFract="0.63421937"
                           z3="5.67532"
                           zFract="0.24860407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25098"
                           xFract="0.29938296"
                           y3="1.22271"
                           yFract="0.27261478"
                           z3="7.48802"
                           zFract="0.34451979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57519"
                           xFract="0.30283685"
                           y3="3.4967"
                           yFract="0.7796224"
                           z3="7.64746"
                           zFract="0.34441848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79563"
                           xFract="0.78208406"
                           y3="1.30603"
                           yFract="0.29119176"
                           z3="7.62966"
                           zFract="0.34371628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1116"
                           xFract="0.7892648"
                           y3="3.53212"
                           yFract="0.78751962"
                           z3="7.78094"
                           zFract="0.34333401"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39555"
                           xFract="0.42661856"
                           y3="2.06947"
                           yFract="0.46140794"
                           z3="9.99049"
                           zFract="0.45779337"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02151"
                           xFract="0.93777031"
                           y3="2.03816"
                           yFract="0.45442708"
                           z3="10.03411"
                           zFract="0.45232509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.38034"
                           xFract="0.95685109"
                           y3="4.23171"
                           yFract="0.94349984"
                           z3="8.71401"
                           zFract="0.38249852"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07275"
                           xFract="0.13903606"
                           y3="0.61549"
                           yFract="0.13722933"
                           z3="5.36509"
                           zFract="0.24883843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3524"
                           xFract="0.14083326"
                           y3="2.82683"
                           yFract="0.63026853"
                           z3="5.47734"
                           zFract="0.24674534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63144"
                           xFract="0.63323653"
                           y3="0.61971"
                           yFract="0.13817022"
                           z3="5.50623"
                           zFract="0.24810294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93389"
                           xFract="0.63794783"
                           y3="2.8445"
                           yFract="0.63420823"
                           z3="5.67607"
                           zFract="0.24863695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25099"
                           xFract="0.29941488"
                           y3="1.22244"
                           yFract="0.27255458"
                           z3="7.48255"
                           zFract="0.3442623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57687"
                           xFract="0.30318052"
                           y3="3.49653"
                           yFract="0.77958449"
                           z3="7.64382"
                           zFract="0.34424229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79641"
                           xFract="0.78207382"
                           y3="1.30748"
                           yFract="0.29151505"
                           z3="7.62297"
                           zFract="0.34339618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11295"
                           xFract="0.78947915"
                           y3="3.53254"
                           yFract="0.78761326"
                           z3="7.7812"
                           zFract="0.34334167"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39013"
                           xFract="0.4255374"
                           y3="2.06977"
                           yFract="0.46147483"
                           z3="9.99904"
                           zFract="0.45821164"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02613"
                           xFract="0.93849023"
                           y3="2.03972"
                           yFract="0.4547749"
                           z3="10.0472"
                           zFract="0.45292634"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37649"
                           xFract="0.95646662"
                           y3="4.22847"
                           yFract="0.94277745"
                           z3="8.7141"
                           zFract="0.38251928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07303"
                           xFract="0.13917127"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.34864"
                           zFract="0.24806323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35217"
                           xFract="0.14058444"
                           y3="2.82867"
                           yFract="0.63067878"
                           z3="5.47271"
                           zFract="0.24652463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63365"
                           xFract="0.63391923"
                           y3="0.61741"
                           yFract="0.13765741"
                           z3="5.49132"
                           zFract="0.24739741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9381"
                           xFract="0.63843634"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.66877"
                           zFract="0.24827571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24589"
                           xFract="0.29772366"
                           y3="1.22879"
                           yFract="0.27397037"
                           z3="7.47394"
                           zFract="0.34386045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56789"
                           xFract="0.30088467"
                           y3="3.50157"
                           yFract="0.78070821"
                           z3="7.64206"
                           zFract="0.3441768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80482"
                           xFract="0.78496916"
                           y3="1.29605"
                           yFract="0.28896663"
                           z3="7.61986"
                           zFract="0.34324437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12128"
                           xFract="0.79143276"
                           y3="3.52945"
                           yFract="0.78692432"
                           z3="7.7888"
                           zFract="0.34368113"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39612"
                           xFract="0.42661769"
                           y3="2.07047"
                           yFract="0.4616309"
                           z3="10.02989"
                           zFract="0.45964775"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.01651"
                           xFract="0.93640828"
                           y3="2.04172"
                           yFract="0.45522082"
                           z3="10.08803"
                           zFract="0.45487587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36967"
                           xFract="0.95520476"
                           y3="4.22796"
                           yFract="0.94266374"
                           z3="8.70407"
                           zFract="0.3820669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07375"
                           xFract="0.13952149"
                           y3="0.61286"
                           yFract="0.13664294"
                           z3="5.30572"
                           zFract="0.24604066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35154"
                           xFract="0.13993176"
                           y3="2.83345"
                           yFract="0.63174452"
                           z3="5.46063"
                           zFract="0.2459489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63942"
                           xFract="0.63570222"
                           y3="0.6114"
                           yFract="0.13631742"
                           z3="5.45243"
                           zFract="0.24555715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9491"
                           xFract="0.63971444"
                           y3="2.85507"
                           yFract="0.63656491"
                           z3="5.6497"
                           zFract="0.24733207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23261"
                           xFract="0.29331595"
                           y3="1.24536"
                           yFract="0.27766481"
                           z3="7.45145"
                           zFract="0.3428107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54447"
                           xFract="0.29489644"
                           y3="3.51472"
                           yFract="0.78364013"
                           z3="7.63746"
                           zFract="0.34400553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82677"
                           xFract="0.79252461"
                           y3="1.26623"
                           yFract="0.28231798"
                           z3="7.61175"
                           zFract="0.34284845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1430"
                           xFract="0.79652814"
                           y3="3.52138"
                           yFract="0.78512504"
                           z3="7.80863"
                           zFract="0.34456691"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.41176"
                           xFract="0.42943812"
                           y3="2.0723"
                           yFract="0.46203892"
                           z3="10.1104"
                           zFract="0.46339557"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9914"
                           xFract="0.93097293"
                           y3="2.04695"
                           yFract="0.4563869"
                           z3="10.19457"
                           zFract="0.45996291"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3519"
                           xFract="0.95191812"
                           y3="4.22662"
                           yFract="0.94236498"
                           z3="8.67787"
                           zFract="0.3808851"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07315"
                           xFract="0.13972646"
                           y3="0.60997"
                           yFract="0.13599859"
                           z3="5.29506"
                           zFract="0.24554461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35473"
                           xFract="0.14013866"
                           y3="2.83714"
                           yFract="0.63256724"
                           z3="5.4583"
                           zFract="0.24582367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64276"
                           xFract="0.63653674"
                           y3="0.6097"
                           yFract="0.13593839"
                           z3="5.44996"
                           zFract="0.24543389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94956"
                           xFract="0.63965788"
                           y3="2.85638"
                           yFract="0.63685698"
                           z3="5.65238"
                           zFract="0.24745492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23272"
                           xFract="0.29274192"
                           y3="1.25072"
                           yFract="0.27885987"
                           z3="7.4466"
                           zFract="0.34257276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5474"
                           xFract="0.29591825"
                           y3="3.51062"
                           yFract="0.78272599"
                           z3="7.63763"
                           zFract="0.34401194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83051"
                           xFract="0.79316547"
                           y3="1.26697"
                           yFract="0.28248297"
                           z3="7.61391"
                           zFract="0.34293826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12588"
                           xFract="0.79459441"
                           y3="3.50899"
                           yFract="0.78236257"
                           z3="7.80649"
                           zFract="0.34453611"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40758"
                           xFract="0.42851894"
                           y3="2.0733"
                           yFract="0.46226188"
                           z3="10.14167"
                           zFract="0.46488033"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99201"
                           xFract="0.93102867"
                           y3="2.04751"
                           yFract="0.45651175"
                           z3="10.23535"
                           zFract="0.46188298"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35492"
                           xFract="0.95152796"
                           y3="4.23539"
                           yFract="0.94432033"
                           z3="8.67817"
                           zFract="0.38087588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07186"
                           xFract="0.14016676"
                           y3="0.60376"
                           yFract="0.13461401"
                           z3="5.27215"
                           zFract="0.2444785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36159"
                           xFract="0.14058529"
                           y3="2.84506"
                           yFract="0.63433308"
                           z3="5.45328"
                           zFract="0.24555396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64995"
                           xFract="0.63833327"
                           y3="0.60604"
                           yFract="0.13512236"
                           z3="5.44466"
                           zFract="0.24516936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95052"
                           xFract="0.6395325"
                           y3="2.85918"
                           yFract="0.63748127"
                           z3="5.65813"
                           zFract="0.24771858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23297"
                           xFract="0.29151082"
                           y3="1.26224"
                           yFract="0.28142837"
                           z3="7.43618"
                           zFract="0.3420615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55369"
                           xFract="0.29811386"
                           y3="3.5018"
                           yFract="0.78075949"
                           z3="7.63799"
                           zFract="0.34402549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83854"
                           xFract="0.79454131"
                           y3="1.26856"
                           yFract="0.28283747"
                           z3="7.61857"
                           zFract="0.34313215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08912"
                           xFract="0.790443"
                           y3="3.48238"
                           yFract="0.77642962"
                           z3="7.80189"
                           zFract="0.34446973"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39859"
                           xFract="0.42654102"
                           y3="2.07546"
                           yFract="0.46274347"
                           z3="10.20886"
                           zFract="0.46807065"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99333"
                           xFract="0.93114948"
                           y3="2.04872"
                           yFract="0.45678154"
                           z3="10.32296"
                           zFract="0.46600792"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36143"
                           xFract="0.9506919"
                           y3="4.25425"
                           yFract="0.94852535"
                           z3="8.67881"
                           zFract="0.38085578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07355"
                           xFract="0.14034133"
                           y3="0.60513"
                           yFract="0.13491947"
                           z3="5.28334"
                           zFract="0.24499894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36346"
                           xFract="0.14103788"
                           y3="2.84424"
                           yFract="0.63415026"
                           z3="5.45715"
                           zFract="0.2457324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65096"
                           xFract="0.63835972"
                           y3="0.60756"
                           yFract="0.13546126"
                           z3="5.4583"
                           zFract="0.24580703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9474"
                           xFract="0.63958569"
                           y3="2.85327"
                           yFract="0.63616358"
                           z3="5.6609"
                           zFract="0.24786806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23923"
                           xFract="0.29296428"
                           y3="1.26005"
                           yFract="0.28094009"
                           z3="7.43219"
                           zFract="0.34185897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54813"
                           xFract="0.29733993"
                           y3="3.49909"
                           yFract="0.78015527"
                           z3="7.64417"
                           zFract="0.34433745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83236"
                           xFract="0.79337986"
                           y3="1.26826"
                           yFract="0.28277058"
                           z3="7.62194"
                           zFract="0.34330938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08524"
                           xFract="0.78930083"
                           y3="3.48591"
                           yFract="0.77721666"
                           z3="7.80742"
                           zFract="0.34473577"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3982"
                           xFract="0.42602914"
                           y3="2.07939"
                           yFract="0.4636197"
                           z3="10.24575"
                           zFract="0.46980456"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99087"
                           xFract="0.93063057"
                           y3="2.04911"
                           yFract="0.45686849"
                           z3="10.36461"
                           zFract="0.46797815"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36243"
                           xFract="0.95071419"
                           y3="4.25579"
                           yFract="0.9488687"
                           z3="8.67865"
                           zFract="0.38084277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0777"
                           xFract="0.14077048"
                           y3="0.60849"
                           yFract="0.13566861"
                           z3="5.31072"
                           zFract="0.24627231"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36803"
                           xFract="0.14214463"
                           y3="2.84223"
                           yFract="0.63370211"
                           z3="5.46664"
                           zFract="0.24617002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65344"
                           xFract="0.63842824"
                           y3="0.61126"
                           yFract="0.13628621"
                           z3="5.49168"
                           zFract="0.24736755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93977"
                           xFract="0.63971655"
                           y3="2.83881"
                           yFract="0.63293959"
                           z3="5.66768"
                           zFract="0.2482339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25456"
                           xFract="0.2965222"
                           y3="1.2547"
                           yFract="0.27974725"
                           z3="7.42241"
                           zFract="0.34136254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5345"
                           xFract="0.29544008"
                           y3="3.49247"
                           yFract="0.77867928"
                           z3="7.6593"
                           zFract="0.34510121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81725"
                           xFract="0.79053973"
                           y3="1.26753"
                           yFract="0.28260782"
                           z3="7.6302"
                           zFract="0.34374366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07575"
                           xFract="0.78650656"
                           y3="3.49455"
                           yFract="0.77914303"
                           z3="7.82095"
                           zFract="0.34538666"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39723"
                           xFract="0.42477431"
                           y3="2.0890"
                           yFract="0.46576234"
                           z3="10.33603"
                           zFract="0.47404797"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98486"
                           xFract="0.92936427"
                           y3="2.05005"
                           yFract="0.45707807"
                           z3="10.4665"
                           zFract="0.47279799"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3649"
                           xFract="0.95077301"
                           y3="4.25956"
                           yFract="0.94970926"
                           z3="8.67824"
                           zFract="0.38081002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.08017"
                           xFract="0.14130686"
                           y3="0.60796"
                           yFract="0.13555044"
                           z3="5.32089"
                           zFract="0.24674558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36328"
                           xFract="0.14101419"
                           y3="2.84414"
                           yFract="0.63412796"
                           z3="5.47065"
                           zFract="0.24636961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65517"
                           xFract="0.63945684"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.48907"
                           zFract="0.24724993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9401"
                           xFract="0.63992918"
                           y3="2.83747"
                           yFract="0.63264082"
                           z3="5.67216"
                           zFract="0.24844642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24861"
                           xFract="0.29555181"
                           y3="1.25308"
                           yFract="0.27938606"
                           z3="7.43528"
                           zFract="0.34198923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52995"
                           xFract="0.29476146"
                           y3="3.49066"
                           yFract="0.77827572"
                           z3="7.67118"
                           zFract="0.34567749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81551"
                           xFract="0.78935482"
                           y3="1.27517"
                           yFract="0.28431123"
                           z3="7.64428"
                           zFract="0.34439978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08059"
                           xFract="0.78726679"
                           y3="3.49613"
                           yFract="0.77949531"
                           z3="7.83315"
                           zFract="0.34594528"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39375"
                           xFract="0.42313972"
                           y3="2.09766"
                           yFract="0.46769317"
                           z3="10.38055"
                           zFract="0.47614265"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98406"
                           xFract="0.92903524"
                           y3="2.05162"
                           yFract="0.45742812"
                           z3="10.51528"
                           zFract="0.47509764"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36053"
                           xFract="0.95064673"
                           y3="4.25309"
                           yFract="0.94826671"
                           z3="8.68853"
                           zFract="0.3813186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.08351"
                           xFract="0.14203255"
                           y3="0.60724"
                           yFract="0.13538991"
                           z3="5.33468"
                           zFract="0.24738734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35685"
                           xFract="0.13948454"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.47608"
                           zFract="0.24663987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65752"
                           xFract="0.64085186"
                           y3="0.59654"
                           yFract="0.13300425"
                           z3="5.48553"
                           zFract="0.24709039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94056"
                           xFract="0.64021913"
                           y3="2.83566"
                           yFract="0.63223726"
                           z3="5.67823"
                           zFract="0.24873431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24054"
                           xFract="0.29423487"
                           y3="1.25089"
                           yFract="0.27889778"
                           z3="7.4527"
                           zFract="0.34283752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52378"
                           xFract="0.29384072"
                           y3="3.48821"
                           yFract="0.77772947"
                           z3="7.68728"
                           zFract="0.3464585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81314"
                           xFract="0.78774603"
                           y3="1.28553"
                           yFract="0.28662109"
                           z3="7.66335"
                           zFract="0.34528846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08714"
                           xFract="0.78829654"
                           y3="3.49826"
                           yFract="0.77997021"
                           z3="7.84968"
                           zFract="0.3467022"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38903"
                           xFract="0.42092445"
                           y3="2.10939"
                           yFract="0.47030849"
                           z3="10.44084"
                           zFract="0.47897933"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98299"
                           xFract="0.92859181"
                           y3="2.05375"
                           yFract="0.45790302"
                           z3="10.58135"
                           zFract="0.47821234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35462"
                           xFract="0.95047706"
                           y3="4.24433"
                           yFract="0.94631359"
                           z3="8.70246"
                           zFract="0.38200708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.08053"
                           xFract="0.14180405"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.32718"
                           zFract="0.24704754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35811"
                           xFract="0.14015017"
                           y3="2.84292"
                           yFract="0.63385595"
                           z3="5.47824"
                           zFract="0.24674443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65502"
                           xFract="0.64016974"
                           y3="0.59833"
                           yFract="0.13340334"
                           z3="5.48045"
                           zFract="0.24685509"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93994"
                           xFract="0.63951286"
                           y3="2.84094"
                           yFract="0.63341449"
                           z3="5.68453"
                           zFract="0.24902432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23345"
                           xFract="0.29267203"
                           y3="1.25262"
                           yFract="0.2792835"
                           z3="7.4684"
                           zFract="0.34359534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53222"
                           xFract="0.29539356"
                           y3="3.48892"
                           yFract="0.77788777"
                           z3="7.69189"
                           zFract="0.34665032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81597"
                           xFract="0.78846419"
                           y3="1.28399"
                           yFract="0.28627774"
                           z3="7.6759"
                           zFract="0.3458746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08515"
                           xFract="0.78841715"
                           y3="3.49371"
                           yFract="0.77895575"
                           z3="7.85181"
                           zFract="0.34681597"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.3923"
                           xFract="0.4210091"
                           y3="2.11432"
                           yFract="0.47140768"
                           z3="10.44142"
                           zFract="0.47898901"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97894"
                           xFract="0.92773997"
                           y3="2.05437"
                           yFract="0.45804126"
                           z3="10.58215"
                           zFract="0.47826071"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35039"
                           xFract="0.94943383"
                           y3="4.24636"
                           yFract="0.9467662"
                           z3="8.71876"
                           zFract="0.38278444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0784"
                           xFract="0.14164326"
                           y3="0.60185"
                           yFract="0.13418816"
                           z3="5.32179"
                           zFract="0.24680333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35902"
                           xFract="0.14063041"
                           y3="2.84018"
                           yFract="0.63324504"
                           z3="5.47979"
                           zFract="0.24681946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65323"
                           xFract="0.63968041"
                           y3="0.59962"
                           yFract="0.13369096"
                           z3="5.4768"
                           zFract="0.24668601"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93949"
                           xFract="0.63900493"
                           y3="2.84473"
                           yFract="0.63425951"
                           z3="5.68905"
                           zFract="0.24923241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22836"
                           xFract="0.29155027"
                           y3="1.25386"
                           yFract="0.27955997"
                           z3="7.47967"
                           zFract="0.34413933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53828"
                           xFract="0.2965085"
                           y3="3.48943"
                           yFract="0.77800148"
                           z3="7.6952"
                           zFract="0.34678805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8180"
                           xFract="0.78897992"
                           y3="1.28288"
                           yFract="0.28603025"
                           z3="7.68491"
                           zFract="0.34629541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08372"
                           xFract="0.78850275"
                           y3="3.49045"
                           yFract="0.7782289"
                           z3="7.85334"
                           zFract="0.34689768"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39464"
                           xFract="0.42106833"
                           y3="2.11786"
                           yFract="0.47219695"
                           z3="10.44184"
                           zFract="0.47899614"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97604"
                           xFract="0.92713156"
                           y3="2.0548"
                           yFract="0.45813713"
                           z3="10.58272"
                           zFract="0.47829524"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34734"
                           xFract="0.94868313"
                           y3="4.24781"
                           yFract="0.94708949"
                           z3="8.73046"
                           zFract="0.38334246"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07297"
                           xFract="0.14055572"
                           y3="0.60219"
                           yFract="0.13426397"
                           z3="5.32317"
                           zFract="0.24688349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35841"
                           xFract="0.14117664"
                           y3="2.8342"
                           yFract="0.63191174"
                           z3="5.48674"
                           zFract="0.2471589"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.63856773"
                           y3="0.60419"
                           yFract="0.13470989"
                           z3="5.48335"
                           zFract="0.24699624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94023"
                           xFract="0.63909247"
                           y3="2.84523"
                           yFract="0.63437099"
                           z3="5.69499"
                           zFract="0.24950951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22555"
                           xFract="0.29099924"
                           y3="1.25393"
                           yFract="0.27957557"
                           z3="7.49366"
                           zFract="0.34480695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53478"
                           xFract="0.29515881"
                           y3="3.49549"
                           yFract="0.77935261"
                           z3="7.70415"
                           zFract="0.34721001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81732"
                           xFract="0.78982914"
                           y3="1.27405"
                           yFract="0.28406152"
                           z3="7.6953"
                           zFract="0.346802"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09181"
                           xFract="0.78959699"
                           y3="3.49468"
                           yFract="0.77917202"
                           z3="7.85807"
                           zFract="0.34709029"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39027"
                           xFract="0.41937719"
                           y3="2.12548"
                           yFract="0.4738959"
                           z3="10.44142"
                           zFract="0.47897623"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97889"
                           xFract="0.92774363"
                           y3="2.05425"
                           yFract="0.4580145"
                           z3="10.58382"
                           zFract="0.4783398"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34365"
                           xFract="0.9481319"
                           y3="4.24635"
                           yFract="0.94676397"
                           z3="8.74828"
                           zFract="0.38419576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.07005"
                           xFract="0.13997121"
                           y3="0.60237"
                           yFract="0.1343041"
                           z3="5.32391"
                           zFract="0.24692651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35809"
                           xFract="0.14147239"
                           y3="2.83098"
                           yFract="0.63119381"
                           z3="5.49049"
                           zFract="0.24734201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64842"
                           xFract="0.63796862"
                           y3="0.60666"
                           yFract="0.1352606"
                           z3="5.48689"
                           zFract="0.24716387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94063"
                           xFract="0.63913981"
                           y3="2.8455"
                           yFract="0.63443119"
                           z3="5.69819"
                           zFract="0.24965878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22404"
                           xFract="0.29070398"
                           y3="1.25396"
                           yFract="0.27958226"
                           z3="7.5012"
                           zFract="0.34516676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53289"
                           xFract="0.29443135"
                           y3="3.49875"
                           yFract="0.78007946"
                           z3="7.70898"
                           zFract="0.34743775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81695"
                           xFract="0.79028626"
                           y3="1.26929"
                           yFract="0.28300023"
                           z3="7.70089"
                           zFract="0.34707459"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09616"
                           xFract="0.79018475"
                           y3="3.49696"
                           yFract="0.77968037"
                           z3="7.86063"
                           zFract="0.34719463"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38791"
                           xFract="0.41846446"
                           y3="2.12959"
                           yFract="0.47481227"
                           z3="10.44119"
                           zFract="0.47896533"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98042"
                           xFract="0.92807274"
                           y3="2.05395"
                           yFract="0.45794761"
                           z3="10.58441"
                           zFract="0.4783637"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34166"
                           xFract="0.94783491"
                           y3="4.24556"
                           yFract="0.94658783"
                           z3="8.75788"
                           zFract="0.38465545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06724"
                           xFract="0.13937354"
                           y3="0.60286"
                           yFract="0.13441335"
                           z3="5.33528"
                           zFract="0.24746989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35604"
                           xFract="0.14114048"
                           y3="2.8304"
                           yFract="0.6310645"
                           z3="5.49618"
                           zFract="0.24761717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64592"
                           xFract="0.63737645"
                           y3="0.60764"
                           yFract="0.1354791"
                           z3="5.49842"
                           zFract="0.24771308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94035"
                           xFract="0.63935667"
                           y3="2.84306"
                           yFract="0.63388716"
                           z3="5.7058"
                           zFract="0.25002247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22682"
                           xFract="0.29136694"
                           y3="1.25283"
                           yFract="0.27933032"
                           z3="7.50453"
                           zFract="0.34531764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53155"
                           xFract="0.29409455"
                           y3="3.49945"
                           yFract="0.78023553"
                           z3="7.71627"
                           zFract="0.34778417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81356"
                           xFract="0.78916553"
                           y3="1.27348"
                           yFract="0.28393443"
                           z3="7.70225"
                           zFract="0.3471415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09616"
                           xFract="0.78981824"
                           y3="3.50026"
                           yFract="0.78041613"
                           z3="7.8631"
                           zFract="0.34730558"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38946"
                           xFract="0.41771792"
                           y3="2.13901"
                           yFract="0.47691255"
                           z3="10.44448"
                           zFract="0.47910024"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97801"
                           xFract="0.92781673"
                           y3="2.05206"
                           yFract="0.45752622"
                           z3="10.58801"
                           zFract="0.47854355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34035"
                           xFract="0.94803145"
                           y3="4.24151"
                           yFract="0.94568484"
                           z3="8.77649"
                           zFract="0.38554345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06639"
                           xFract="0.13919255"
                           y3="0.60301"
                           yFract="0.13444679"
                           z3="5.3387"
                           zFract="0.24763334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35543"
                           xFract="0.14104143"
                           y3="2.83023"
                           yFract="0.63102659"
                           z3="5.49789"
                           zFract="0.24769984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64517"
                           xFract="0.63719925"
                           y3="0.60793"
                           yFract="0.13554375"
                           z3="5.50188"
                           zFract="0.2478779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94027"
                           xFract="0.63942228"
                           y3="2.84233"
                           yFract="0.6337244"
                           z3="5.70809"
                           zFract="0.25013189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22766"
                           xFract="0.2915671"
                           y3="1.25249"
                           yFract="0.27925451"
                           z3="7.50553"
                           zFract="0.34536293"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53114"
                           xFract="0.29399307"
                           y3="3.49965"
                           yFract="0.78028013"
                           z3="7.71847"
                           zFract="0.34788875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81255"
                           xFract="0.78883033"
                           y3="1.27474"
                           yFract="0.28421536"
                           z3="7.70266"
                           zFract="0.34716164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09616"
                           xFract="0.78970829"
                           y3="3.50125"
                           yFract="0.78063686"
                           z3="7.86384"
                           zFract="0.34733882"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38993"
                           xFract="0.41749337"
                           y3="2.14185"
                           yFract="0.47754575"
                           z3="10.44546"
                           zFract="0.47914035"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97729"
                           xFract="0.92774084"
                           y3="2.05149"
                           yFract="0.45739913"
                           z3="10.58909"
                           zFract="0.4785975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33996"
                           xFract="0.94809044"
                           y3="4.2403"
                           yFract="0.94541506"
                           z3="8.78208"
                           zFract="0.38581016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06723"
                           xFract="0.13957485"
                           y3="0.60103"
                           yFract="0.13400533"
                           z3="5.34537"
                           zFract="0.24794871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35428"
                           xFract="0.14034043"
                           y3="2.83454"
                           yFract="0.63198755"
                           z3="5.49808"
                           zFract="0.24770492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64425"
                           xFract="0.63735901"
                           y3="0.60489"
                           yFract="0.13486596"
                           z3="5.50303"
                           zFract="0.24793985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93778"
                           xFract="0.63892645"
                           y3="2.84246"
                           yFract="0.63375339"
                           z3="5.70983"
                           zFract="0.2502209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22831"
                           xFract="0.29160724"
                           y3="1.25326"
                           yFract="0.27942619"
                           z3="7.5064"
                           zFract="0.34540079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52776"
                           xFract="0.29336405"
                           y3="3.49943"
                           yFract="0.78023108"
                           z3="7.72668"
                           zFract="0.34828597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81133"
                           xFract="0.7885878"
                           y3="1.2748"
                           yFract="0.28422874"
                           z3="7.7087"
                           zFract="0.34744984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0952"
                           xFract="0.78939386"
                           y3="3.50241"
                           yFract="0.78089549"
                           z3="7.86996"
                           zFract="0.34762821"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39111"
                           xFract="0.41624103"
                           y3="2.15518"
                           yFract="0.4805178"
                           z3="10.44976"
                           zFract="0.47931743"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97698"
                           xFract="0.92817069"
                           y3="2.04708"
                           yFract="0.45641588"
                           z3="10.59408"
                           zFract="0.47884104"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33959"
                           xFract="0.94787897"
                           y3="4.24156"
                           yFract="0.94569599"
                           z3="8.79004"
                           zFract="0.38618444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06862"
                           xFract="0.14021119"
                           y3="0.59772"
                           yFract="0.13326734"
                           z3="5.35649"
                           zFract="0.24847454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35238"
                           xFract="0.13917456"
                           y3="2.84173"
                           yFract="0.63359063"
                           z3="5.49838"
                           zFract="0.24771254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64272"
                           xFract="0.63762742"
                           y3="0.59981"
                           yFract="0.13373332"
                           z3="5.50494"
                           zFract="0.24804281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93365"
                           xFract="0.63810468"
                           y3="2.84267"
                           yFract="0.63380021"
                           z3="5.71272"
                           zFract="0.25036873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2294"
                           xFract="0.29167359"
                           y3="1.25456"
                           yFract="0.27971604"
                           z3="7.50785"
                           zFract="0.34546384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52212"
                           xFract="0.29231366"
                           y3="3.49907"
                           yFract="0.78015081"
                           z3="7.74036"
                           zFract="0.34894785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80931"
                           xFract="0.78818506"
                           y3="1.27491"
                           yFract="0.28425326"
                           z3="7.71877"
                           zFract="0.34793028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0936"
                           xFract="0.78886907"
                           y3="3.50435"
                           yFract="0.78132804"
                           z3="7.88014"
                           zFract="0.34810957"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39309"
                           xFract="0.41415491"
                           y3="2.17741"
                           yFract="0.48547419"
                           z3="10.45691"
                           zFract="0.47961171"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.97648"
                           xFract="0.92889033"
                           y3="2.03973"
                           yFract="0.45477713"
                           z3="10.6024"
                           zFract="0.47924704"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33899"
                           xFract="0.94752752"
                           y3="4.24368"
                           yFract="0.94616866"
                           z3="8.8033"
                           zFract="0.38680783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0685"
                           xFract="0.14005916"
                           y3="0.59888"
                           yFract="0.13352597"
                           z3="5.35654"
                           zFract="0.2484753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35202"
                           xFract="0.13909719"
                           y3="2.8418"
                           yFract="0.63360624"
                           z3="5.49948"
                           zFract="0.24776533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64315"
                           xFract="0.63764502"
                           y3="0.6004"
                           yFract="0.13386487"
                           z3="5.50385"
                           zFract="0.24798919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93151"
                           xFract="0.63789198"
                           y3="2.84086"
                           yFract="0.63339665"
                           z3="5.71606"
                           zFract="0.25053541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22837"
                           xFract="0.29125678"
                           y3="1.25652"
                           yFract="0.28015304"
                           z3="7.5079"
                           zFract="0.34546589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52197"
                           xFract="0.29242571"
                           y3="3.4978"
                           yFract="0.77986765"
                           z3="7.74676"
                           zFract="0.34925216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80928"
                           xFract="0.78812928"
                           y3="1.27536"
                           yFract="0.2843536"
                           z3="7.7237"
                           zFract="0.34816206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09137"
                           xFract="0.78848349"
                           y3="3.50394"
                           yFract="0.78123662"
                           z3="7.88488"
                           zFract="0.34834018"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39095"
                           xFract="0.41224629"
                           y3="2.19087"
                           yFract="0.48847522"
                           z3="10.46016"
                           zFract="0.47974864"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98033"
                           xFract="0.93028325"
                           y3="2.03389"
                           yFract="0.45347505"
                           z3="10.60737"
                           zFract="0.47948002"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33642"
                           xFract="0.94667305"
                           y3="4.2469"
                           yFract="0.94688659"
                           z3="8.80775"
                           zFract="0.38701969"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06829"
                           xFract="0.13979866"
                           y3="0.60086"
                           yFract="0.13396743"
                           z3="5.35662"
                           zFract="0.24847637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35139"
                           xFract="0.13896096"
                           y3="2.84193"
                           yFract="0.63363522"
                           z3="5.50136"
                           zFract="0.24785557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64389"
                           xFract="0.63767591"
                           y3="0.60141"
                           yFract="0.13409006"
                           z3="5.50199"
                           zFract="0.24789767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92783"
                           xFract="0.63752593"
                           y3="2.83775"
                           yFract="0.63270325"
                           z3="5.7218"
                           zFract="0.25082186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2266"
                           xFract="0.29054253"
                           y3="1.25987"
                           yFract="0.28089995"
                           z3="7.50798"
                           zFract="0.34546918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52171"
                           xFract="0.29261534"
                           y3="3.49564"
                           yFract="0.77938606"
                           z3="7.75774"
                           zFract="0.34977422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80923"
                           xFract="0.78803188"
                           y3="1.27615"
                           yFract="0.28452973"
                           z3="7.73215"
                           zFract="0.3485593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08754"
                           xFract="0.787823"
                           y3="3.50322"
                           yFract="0.78107609"
                           z3="7.89301"
                           zFract="0.34873576"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.38728"
                           xFract="0.40897124"
                           y3="2.21397"
                           yFract="0.49362559"
                           z3="10.46573"
                           zFract="0.47998327"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98693"
                           xFract="0.93267207"
                           y3="2.02387"
                           yFract="0.45124099"
                           z3="10.61589"
                           zFract="0.47987942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33202"
                           xFract="0.94520933"
                           y3="4.25242"
                           yFract="0.94811733"
                           z3="8.81537"
                           zFract="0.38738244"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06758"
                           xFract="0.13954367"
                           y3="0.60192"
                           yFract="0.13420377"
                           z3="5.3551"
                           zFract="0.24840498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35088"
                           xFract="0.13894565"
                           y3="2.84118"
                           yFract="0.633468"
                           z3="5.50329"
                           zFract="0.24794929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64435"
                           xFract="0.63766933"
                           y3="0.60227"
                           yFract="0.1342818"
                           z3="5.50215"
                           zFract="0.24790245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92688"
                           xFract="0.63740113"
                           y3="2.83722"
                           yFract="0.63258508"
                           z3="5.72534"
                           zFract="0.25099239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22526"
                           xFract="0.29015908"
                           y3="1.26099"
                           yFract="0.28114967"
                           z3="7.50754"
                           zFract="0.34545043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52148"
                           xFract="0.29257643"
                           y3="3.49559"
                           yFract="0.77937491"
                           z3="7.76234"
                           zFract="0.34999186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8091"
                           xFract="0.78803229"
                           y3="1.27592"
                           yFract="0.28447845"
                           z3="7.73499"
                           zFract="0.34869397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08621"
                           xFract="0.78748591"
                           y3="3.50394"
                           yFract="0.78123662"
                           z3="7.89559"
                           zFract="0.34886004"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39053"
                           xFract="0.40810022"
                           y3="2.22747"
                           yFract="0.49663554"
                           z3="10.46971"
                           zFract="0.480139"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98646"
                           xFract="0.9333231"
                           y3="2.01719"
                           yFract="0.44975162"
                           z3="10.62012"
                           zFract="0.48009138"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32824"
                           xFract="0.94417313"
                           y3="4.25517"
                           yFract="0.94873047"
                           z3="8.81764"
                           zFract="0.38749579"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06686"
                           xFract="0.13928674"
                           y3="0.60298"
                           yFract="0.1344401"
                           z3="5.35357"
                           zFract="0.24833315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35037"
                           xFract="0.13893035"
                           y3="2.84043"
                           yFract="0.63330078"
                           z3="5.50523"
                           zFract="0.24804349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64481"
                           xFract="0.63766164"
                           y3="0.60314"
                           yFract="0.13447578"
                           z3="5.50231"
                           zFract="0.24790721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92592"
                           xFract="0.63727329"
                           y3="2.8367"
                           yFract="0.63246914"
                           z3="5.72889"
                           zFract="0.25116341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22391"
                           xFract="0.2897748"
                           y3="1.2621"
                           yFract="0.28139715"
                           z3="7.50711"
                           zFract="0.3454322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52126"
                           xFract="0.29253834"
                           y3="3.49555"
                           yFract="0.77936599"
                           z3="7.76694"
                           zFract="0.35020945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80897"
                           xFract="0.78803159"
                           y3="1.2757"
                           yFract="0.2844294"
                           z3="7.73784"
                           zFract="0.34882909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08488"
                           xFract="0.7871477"
                           y3="3.50467"
                           yFract="0.78139938"
                           z3="7.89817"
                           zFract="0.3489843"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39378"
                           xFract="0.40722697"
                           y3="2.24099"
                           yFract="0.49964995"
                           z3="10.47368"
                           zFract="0.48029423"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.9860"
                           xFract="0.93397717"
                           y3="2.0105"
                           yFract="0.44826002"
                           z3="10.62434"
                           zFract="0.48030285"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32446"
                           xFract="0.94313581"
                           y3="4.25793"
                           yFract="0.94934584"
                           z3="8.81992"
                           zFract="0.38760959"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06543"
                           xFract="0.13877483"
                           y3="0.6051"
                           yFract="0.13491278"
                           z3="5.35051"
                           zFract="0.24818946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34935"
                           xFract="0.13889975"
                           y3="2.83893"
                           yFract="0.63296634"
                           z3="5.50911"
                           zFract="0.24823188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64574"
                           xFract="0.63764929"
                           y3="0.60487"
                           yFract="0.1348615"
                           z3="5.50262"
                           zFract="0.24791625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92401"
                           xFract="0.63702064"
                           y3="2.83565"
                           yFract="0.63223503"
                           z3="5.73598"
                           zFract="0.25150497"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22121"
                           xFract="0.28900515"
                           y3="1.26433"
                           yFract="0.28189435"
                           z3="7.50623"
                           zFract="0.34539477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52082"
                           xFract="0.29246327"
                           y3="3.49546"
                           yFract="0.77934593"
                           z3="7.77614"
                           zFract="0.35064464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80871"
                           xFract="0.78803241"
                           y3="1.27524"
                           yFract="0.28432684"
                           z3="7.74354"
                           zFract="0.34909936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08221"
                           xFract="0.78647159"
                           y3="3.50611"
                           yFract="0.78172044"
                           z3="7.90333"
                           zFract="0.34923289"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40029"
                           xFract="0.40548242"
                           y3="2.26803"
                           yFract="0.50567878"
                           z3="10.48164"
                           zFract="0.48060559"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98506"
                           xFract="0.93528035"
                           y3="1.99713"
                           yFract="0.44527906"
                           z3="10.63279"
                           zFract="0.4807263"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31691"
                           xFract="0.94106312"
                           y3="4.26345"
                           yFract="0.95057657"
                           z3="8.82448"
                           zFract="0.38783715"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06638"
                           xFract="0.13911509"
                           y3="0.60369"
                           yFract="0.13459841"
                           z3="5.35253"
                           zFract="0.24828432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35002"
                           xFract="0.13891933"
                           y3="2.83992"
                           yFract="0.63318707"
                           z3="5.50655"
                           zFract="0.24810759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64512"
                           xFract="0.63765604"
                           y3="0.60373"
                           yFract="0.13460732"
                           z3="5.50241"
                           zFract="0.24791004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92527"
                           xFract="0.63718761"
                           y3="2.83634"
                           yFract="0.63238888"
                           z3="5.73129"
                           zFract="0.25127905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22299"
                           xFract="0.28951253"
                           y3="1.26286"
                           yFract="0.2815666"
                           z3="7.50681"
                           zFract="0.34541944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52111"
                           xFract="0.29251267"
                           y3="3.49552"
                           yFract="0.7793593"
                           z3="7.77005"
                           zFract="0.35035657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80888"
                           xFract="0.78803196"
                           y3="1.27554"
                           yFract="0.28439373"
                           z3="7.73977"
                           zFract="0.34892061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08397"
                           xFract="0.78691847"
                           y3="3.50515"
                           yFract="0.7815064"
                           z3="7.89992"
                           zFract="0.34906864"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39598"
                           xFract="0.40663608"
                           y3="2.25014"
                           yFract="0.50169003"
                           z3="10.47638"
                           zFract="0.4803999"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98568"
                           xFract="0.93441731"
                           y3="2.00598"
                           yFract="0.44725225"
                           z3="10.6272"
                           zFract="0.48044617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32191"
                           xFract="0.94243514"
                           y3="4.2598"
                           yFract="0.94976277"
                           z3="8.82146"
                           zFract="0.38768643"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06575"
                           xFract="0.13915878"
                           y3="0.6022"
                           yFract="0.1342662"
                           z3="5.35247"
                           zFract="0.24828579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34976"
                           xFract="0.13880021"
                           y3="2.84054"
                           yFract="0.63332531"
                           z3="5.50722"
                           zFract="0.24813889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6447"
                           xFract="0.63764926"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.50428"
                           zFract="0.24800055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9265"
                           xFract="0.63710998"
                           y3="2.83918"
                           yFract="0.63302208"
                           z3="5.73121"
                           zFract="0.25126699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22258"
                           xFract="0.28959098"
                           y3="1.26144"
                           yFract="0.28125"
                           z3="7.50658"
                           zFract="0.34541215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51912"
                           xFract="0.29190027"
                           y3="3.49757"
                           yFract="0.77981637"
                           z3="7.76941"
                           zFract="0.35032871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80825"
                           xFract="0.78786241"
                           y3="1.27597"
                           yFract="0.2844896"
                           z3="7.73716"
                           zFract="0.34879865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08495"
                           xFract="0.78689358"
                           y3="3.50708"
                           yFract="0.78193672"
                           z3="7.89753"
                           zFract="0.3489499"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.39889"
                           xFract="0.4067522"
                           y3="2.25416"
                           yFract="0.50258633"
                           z3="10.47814"
                           zFract="0.48046778"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98586"
                           xFract="0.93471644"
                           y3="2.0036"
                           yFract="0.4467216"
                           z3="10.62856"
                           zFract="0.48051375"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31962"
                           xFract="0.94212236"
                           y3="4.25863"
                           yFract="0.94950191"
                           z3="8.82033"
                           zFract="0.38764171"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06497"
                           xFract="0.13921122"
                           y3="0.60037"
                           yFract="0.13385818"
                           z3="5.3524"
                           zFract="0.2482878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34944"
                           xFract="0.13865393"
                           y3="2.8413"
                           yFract="0.63349476"
                           z3="5.50804"
                           zFract="0.24817721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64417"
                           xFract="0.63763786"
                           y3="0.60224"
                           yFract="0.13427511"
                           z3="5.50656"
                           zFract="0.24811095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9280"
                           xFract="0.63701459"
                           y3="2.84265"
                           yFract="0.63379575"
                           z3="5.73111"
                           zFract="0.25125215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22207"
                           xFract="0.28968452"
                           y3="1.25971"
                           yFract="0.28086428"
                           z3="7.5063"
                           zFract="0.34540331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51667"
                           xFract="0.29114784"
                           y3="3.50008"
                           yFract="0.780376"
                           z3="7.76862"
                           zFract="0.35029434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80748"
                           xFract="0.78765468"
                           y3="1.2765"
                           yFract="0.28460777"
                           z3="7.73395"
                           zFract="0.34864864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08615"
                           xFract="0.78686235"
                           y3="3.50945"
                           yFract="0.78246513"
                           z3="7.8946"
                           zFract="0.34880433"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40245"
                           xFract="0.40689291"
                           y3="2.25909"
                           yFract="0.50368552"
                           z3="10.4803"
                           zFract="0.48055111"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98608"
                           xFract="0.93508216"
                           y3="2.00069"
                           yFract="0.44607279"
                           z3="10.63023"
                           zFract="0.48059671"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31682"
                           xFract="0.94173985"
                           y3="4.2572"
                           yFract="0.94918308"
                           z3="8.81894"
                           zFract="0.38758664"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06483"
                           xFract="0.13922192"
                           y3="0.60003"
                           yFract="0.13378237"
                           z3="5.35238"
                           zFract="0.24828783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34938"
                           xFract="0.13862678"
                           y3="2.84144"
                           yFract="0.63352597"
                           z3="5.50819"
                           zFract="0.24818422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64408"
                           xFract="0.63763823"
                           y3="0.60208"
                           yFract="0.13423944"
                           z3="5.50698"
                           zFract="0.24813127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92827"
                           xFract="0.63699571"
                           y3="2.84329"
                           yFract="0.63393845"
                           z3="5.73109"
                           zFract="0.25124936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22197"
                           xFract="0.28970072"
                           y3="1.25939"
                           yFract="0.28079293"
                           z3="7.50625"
                           zFract="0.34540177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.29100976"
                           y3="3.50054"
                           yFract="0.78047856"
                           z3="7.76848"
                           zFract="0.35028827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80734"
                           xFract="0.78761762"
                           y3="1.27659"
                           yFract="0.28462784"
                           z3="7.73336"
                           zFract="0.34862107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08637"
                           xFract="0.78685713"
                           y3="3.50988"
                           yFract="0.782561"
                           z3="7.89406"
                           zFract="0.34877752"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4031"
                           xFract="0.40691862"
                           y3="2.25999"
                           yFract="0.50388618"
                           z3="10.4807"
                           zFract="0.48056659"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.98612"
                           xFract="0.93514876"
                           y3="2.00016"
                           yFract="0.44595462"
                           z3="10.63054"
                           zFract="0.4806121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3163"
                           xFract="0.9416682"
                           y3="4.25694"
                           yFract="0.94912511"
                           z3="8.81869"
                           zFract="0.38757679"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06402"
                           xFract="0.13911641"
                           y3="0.59957"
                           yFract="0.13367981"
                           z3="5.35201"
                           zFract="0.24827349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34992"
                           xFract="0.13881337"
                           y3="2.8407"
                           yFract="0.63336098"
                           z3="5.50782"
                           zFract="0.24816645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64365"
                           xFract="0.63738518"
                           y3="0.60361"
                           yFract="0.13458057"
                           z3="5.5069"
                           zFract="0.24812619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92891"
                           xFract="0.63690509"
                           y3="2.84522"
                           yFract="0.63436876"
                           z3="5.72928"
                           zFract="0.25115895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22065"
                           xFract="0.28948773"
                           y3="1.25901"
                           yFract="0.28070821"
                           z3="7.50708"
                           zFract="0.34544535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51526"
                           xFract="0.29077862"
                           y3="3.50095"
                           yFract="0.78056997"
                           z3="7.76713"
                           zFract="0.3502267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8064"
                           xFract="0.78718044"
                           y3="1.27889"
                           yFract="0.28514064"
                           z3="7.73001"
                           zFract="0.34846199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08565"
                           xFract="0.78672682"
                           y3="3.5098"
                           yFract="0.78254316"
                           z3="7.89027"
                           zFract="0.34860103"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40343"
                           xFract="0.40648375"
                           y3="2.26448"
                           yFract="0.50488727"
                           z3="10.48097"
                           zFract="0.48057087"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99156"
                           xFract="0.93641371"
                           y3="1.99824"
                           yFract="0.44552654"
                           z3="10.63128"
                           zFract="0.4806345"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31343"
                           xFract="0.94118443"
                           y3="4.2563"
                           yFract="0.94898241"
                           z3="8.81707"
                           zFract="0.38750976"/>
                  </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"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06326"
                           xFract="0.13901835"
                           y3="0.59913"
                           yFract="0.13358171"
                           z3="5.35166"
                           zFract="0.24825991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35042"
                           xFract="0.13898667"
                           y3="2.84001"
                           yFract="0.63320714"
                           z3="5.50748"
                           zFract="0.24815013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64325"
                           xFract="0.63714791"
                           y3="0.60505"
                           yFract="0.13490163"
                           z3="5.50683"
                           zFract="0.24812164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92952"
                           xFract="0.63682089"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.72758"
                           zFract="0.25107399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21941"
                           xFract="0.28928688"
                           y3="1.25866"
                           yFract="0.28063017"
                           z3="7.50787"
                           zFract="0.34548676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51434"
                           xFract="0.29055745"
                           y3="3.50134"
                           yFract="0.78065693"
                           z3="7.76587"
                           zFract="0.3501693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80551"
                           xFract="0.78676849"
                           y3="1.28105"
                           yFract="0.28562224"
                           z3="7.72684"
                           zFract="0.34831149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08498"
                           xFract="0.78660506"
                           y3="3.50973"
                           yFract="0.78252756"
                           z3="7.88669"
                           zFract="0.34843428"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40375"
                           xFract="0.40607582"
                           y3="2.26871"
                           yFract="0.50583039"
                           z3="10.48123"
                           zFract="0.48057514"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99669"
                           xFract="0.9376054"
                           y3="1.99644"
                           yFract="0.44512521"
                           z3="10.63197"
                           zFract="0.48065523"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31072"
                           xFract="0.94072714"
                           y3="4.2557"
                           yFract="0.94884864"
                           z3="8.81554"
                           zFract="0.38744644"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06175"
                           xFract="0.13882305"
                           y3="0.59826"
                           yFract="0.13338774"
                           z3="5.35095"
                           zFract="0.24823225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35143"
                           xFract="0.1393363"
                           y3="2.83862"
                           yFract="0.63289722"
                           z3="5.50678"
                           zFract="0.24811653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64244"
                           xFract="0.63667146"
                           y3="0.60793"
                           yFract="0.13554375"
                           z3="5.50669"
                           zFract="0.24811256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93073"
                           xFract="0.63665055"
                           y3="2.85068"
                           yFract="0.63558612"
                           z3="5.72417"
                           zFract="0.25090364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21692"
                           xFract="0.28888323"
                           y3="1.25796"
                           yFract="0.2804741"
                           z3="7.50944"
                           zFract="0.34556914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51251"
                           xFract="0.29011814"
                           y3="3.50211"
                           yFract="0.78082861"
                           z3="7.76333"
                           zFract="0.35005353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80373"
                           xFract="0.78594346"
                           y3="1.28538"
                           yFract="0.28658765"
                           z3="7.72051"
                           zFract="0.34801094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08364"
                           xFract="0.78636266"
                           y3="3.50958"
                           yFract="0.78249411"
                           z3="7.87954"
                           zFract="0.34810128"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40437"
                           xFract="0.4052561"
                           y3="2.27717"
                           yFract="0.50771663"
                           z3="10.48174"
                           zFract="0.48058327"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.00694"
                           xFract="0.93998684"
                           y3="1.99284"
                           yFract="0.44432256"
                           z3="10.63337"
                           zFract="0.48069768"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30531"
                           xFract="0.93981451"
                           y3="4.2545"
                           yFract="0.94858109"
                           z3="8.81248"
                           zFract="0.38731978"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0630"
                           xFract="0.13898474"
                           y3="0.59898"
                           yFract="0.13354827"
                           z3="5.35153"
                           zFract="0.24825479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3506"
                           xFract="0.13904923"
                           y3="2.83976"
                           yFract="0.6331514"
                           z3="5.50735"
                           zFract="0.2481439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6431"
                           xFract="0.63706227"
                           y3="0.60556"
                           yFract="0.13501534"
                           z3="5.5068"
                           zFract="0.2481198"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92973"
                           xFract="0.63679041"
                           y3="2.84768"
                           yFract="0.63491724"
                           z3="5.72698"
                           zFract="0.25104403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21897"
                           xFract="0.28921514"
                           y3="1.25854"
                           yFract="0.28060342"
                           z3="7.50814"
                           zFract="0.34550096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51402"
                           xFract="0.29048114"
                           y3="3.50147"
                           yFract="0.78068591"
                           z3="7.76542"
                           zFract="0.35014878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80519"
                           xFract="0.78662222"
                           y3="1.28181"
                           yFract="0.28579168"
                           z3="7.72573"
                           zFract="0.34825881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08474"
                           xFract="0.786562"
                           y3="3.5097"
                           yFract="0.78252087"
                           z3="7.88544"
                           zFract="0.34837609"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40386"
                           xFract="0.40593271"
                           y3="2.27019"
                           yFract="0.50616037"
                           z3="10.48132"
                           zFract="0.4805766"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="5.99849"
                           xFract="0.93802336"
                           y3="1.99581"
                           yFract="0.44498475"
                           z3="10.63222"
                           zFract="0.48066288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30977"
                           xFract="0.9405668"
                           y3="4.25549"
                           yFract="0.94880182"
                           z3="8.8150"
                           zFract="0.38742407"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.0624"
                           xFract="0.13879433"
                           y3="0.59965"
                           yFract="0.13369765"
                           z3="5.35108"
                           zFract="0.24823418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35103"
                           xFract="0.13922788"
                           y3="2.8389"
                           yFract="0.63295965"
                           z3="5.50644"
                           zFract="0.24810119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64281"
                           xFract="0.63678408"
                           y3="0.60756"
                           yFract="0.13546126"
                           z3="5.50543"
                           zFract="0.24805271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92966"
                           xFract="0.63671135"
                           y3="2.84827"
                           yFract="0.63504878"
                           z3="5.7246"
                           zFract="0.25093103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2173"
                           xFract="0.2888423"
                           y3="1.25899"
                           yFract="0.28070375"
                           z3="7.5092"
                           zFract="0.34555501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51298"
                           xFract="0.2902823"
                           y3="3.50145"
                           yFract="0.78068145"
                           z3="7.76466"
                           zFract="0.35011599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80406"
                           xFract="0.78633156"
                           y3="1.28246"
                           yFract="0.28593661"
                           z3="7.72393"
                           zFract="0.34817611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08384"
                           xFract="0.78640466"
                           y3="3.50955"
                           yFract="0.78248743"
                           z3="7.88273"
                           zFract="0.34825116"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.40792"
                           xFract="0.40629226"
                           y3="2.27402"
                           yFract="0.50701431"
                           z3="10.48073"
                           zFract="0.48053067"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.00148"
                           xFract="0.93880577"
                           y3="1.99397"
                           yFract="0.4445745"
                           z3="10.63178"
                           zFract="0.48063658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30728"
                           xFract="0.93998546"
                           y3="4.25639"
                           yFract="0.94900248"
                           z3="8.81236"
                           zFract="0.38730528"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06058"
                           xFract="0.13822146"
                           y3="0.60164"
                           yFract="0.13414134"
                           z3="5.34973"
                           zFract="0.24817246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35233"
                           xFract="0.13976685"
                           y3="2.83631"
                           yFract="0.63238219"
                           z3="5.5037"
                           zFract="0.24797257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64193"
                           xFract="0.63594647"
                           y3="0.61357"
                           yFract="0.13680125"
                           z3="5.5013"
                           zFract="0.24785048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92943"
                           xFract="0.63646697"
                           y3="2.85007"
                           yFract="0.63545011"
                           z3="5.71748"
                           zFract="0.25059298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21231"
                           xFract="0.28772543"
                           y3="1.26036"
                           yFract="0.2810092"
                           z3="7.51237"
                           zFract="0.34571658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50987"
                           xFract="0.28968771"
                           y3="3.50139"
                           yFract="0.78066808"
                           z3="7.76237"
                           zFract="0.35001709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80067"
                           xFract="0.78545961"
                           y3="1.28441"
                           yFract="0.28637138"
                           z3="7.71852"
                           zFract="0.34792756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08113"
                           xFract="0.78592849"
                           y3="3.50912"
                           yFract="0.78239155"
                           z3="7.87462"
                           zFract="0.34787732"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4201"
                           xFract="0.40737424"
                           y3="2.28548"
                           yFract="0.50956942"
                           z3="10.47898"
                           zFract="0.48039387"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.01045"
                           xFract="0.9411541"
                           y3="1.98844"
                           yFract="0.44334154"
                           z3="10.63047"
                           zFract="0.48055817"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29979"
                           xFract="0.93823755"
                           y3="4.25909"
                           yFract="0.94960447"
                           z3="8.80444"
                           zFract="0.38694896"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05971"
                           xFract="0.13794665"
                           y3="0.6026"
                           yFract="0.13435538"
                           z3="5.34907"
                           zFract="0.24814225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35296"
                           xFract="0.14002748"
                           y3="2.83506"
                           yFract="0.63210349"
                           z3="5.50238"
                           zFract="0.24791061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6415"
                           xFract="0.63554237"
                           y3="0.61646"
                           yFract="0.1374456"
                           z3="5.49931"
                           zFract="0.24775307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92932"
                           xFract="0.63634908"
                           y3="2.85094"
                           yFract="0.63564409"
                           z3="5.71405"
                           zFract="0.25043012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20991"
                           xFract="0.28718814"
                           y3="1.26102"
                           yFract="0.28115636"
                           z3="7.5139"
                           zFract="0.34579454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50837"
                           xFract="0.28940105"
                           y3="3.50136"
                           yFract="0.78066139"
                           z3="7.76126"
                           zFract="0.34996913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79904"
                           xFract="0.78504008"
                           y3="1.28535"
                           yFract="0.28658096"
                           z3="7.71591"
                           zFract="0.34780763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07983"
                           xFract="0.7857016"
                           y3="3.5089"
                           yFract="0.7823425"
                           z3="7.87072"
                           zFract="0.34769755"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.42597"
                           xFract="0.40789601"
                           y3="2.2910"
                           yFract="0.51080016"
                           z3="10.47813"
                           zFract="0.48032764"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.01476"
                           xFract="0.94228278"
                           y3="1.98578"
                           yFract="0.44274847"
                           z3="10.62984"
                           zFract="0.48052047"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29618"
                           xFract="0.93739414"
                           y3="4.2604"
                           yFract="0.94989655"
                           z3="8.80062"
                           zFract="0.38677708"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05984"
                           xFract="0.13789292"
                           y3="0.60331"
                           yFract="0.13451368"
                           z3="5.34936"
                           zFract="0.24815436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35109"
                           xFract="0.13937608"
                           y3="2.83767"
                           yFract="0.63268541"
                           z3="5.50209"
                           zFract="0.24789797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64041"
                           xFract="0.63547824"
                           y3="0.61514"
                           yFract="0.13715129"
                           z3="5.49839"
                           zFract="0.24771504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92844"
                           xFract="0.63605012"
                           y3="2.8521"
                           yFract="0.63590272"
                           z3="5.71268"
                           zFract="0.25036613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20734"
                           xFract="0.28665131"
                           y3="1.26138"
                           yFract="0.28123662"
                           z3="7.51327"
                           zFract="0.34577165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50646"
                           xFract="0.28899736"
                           y3="3.50167"
                           yFract="0.7807305"
                           z3="7.76034"
                           zFract="0.34993074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79599"
                           xFract="0.78453372"
                           y3="1.2846"
                           yFract="0.28641374"
                           z3="7.71484"
                           zFract="0.34776724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07692"
                           xFract="0.78496242"
                           y3="3.51049"
                           yFract="0.78269701"
                           z3="7.86614"
                           zFract="0.34748735"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.43546"
                           xFract="0.40906211"
                           y3="2.29702"
                           yFract="0.51214237"
                           z3="10.47476"
                           zFract="0.48013131"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02202"
                           xFract="0.94375298"
                           y3="1.98518"
                           yFract="0.44261469"
                           z3="10.62849"
                           zFract="0.48043687"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29284"
                           xFract="0.93646299"
                           y3="4.26297"
                           yFract="0.95046955"
                           z3="8.79535"
                           zFract="0.38653394"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05994"
                           xFract="0.13785006"
                           y3="0.60387"
                           yFract="0.13463854"
                           z3="5.3496"
                           zFract="0.24816445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34961"
                           xFract="0.13885894"
                           y3="2.83975"
                           yFract="0.63314917"
                           z3="5.50185"
                           zFract="0.24788745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63955"
                           xFract="0.63542859"
                           y3="0.61409"
                           yFract="0.13691718"
                           z3="5.49765"
                           zFract="0.24768438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92773"
                           xFract="0.63581068"
                           y3="2.85302"
                           yFract="0.63610784"
                           z3="5.71159"
                           zFract="0.25031525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20529"
                           xFract="0.28622388"
                           y3="1.26166"
                           yFract="0.28129905"
                           z3="7.51277"
                           zFract="0.34575353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50495"
                           xFract="0.28867767"
                           y3="3.50192"
                           yFract="0.78078624"
                           z3="7.7596"
                           zFract="0.34989979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79357"
                           xFract="0.78413251"
                           y3="1.2840"
                           yFract="0.28627997"
                           z3="7.71399"
                           zFract="0.34773514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0746"
                           xFract="0.78437396"
                           y3="3.51175"
                           yFract="0.78297794"
                           z3="7.86249"
                           zFract="0.34731984"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.44303"
                           xFract="0.40999251"
                           y3="2.30182"
                           yFract="0.51321258"
                           z3="10.47207"
                           zFract="0.47997461"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.02781"
                           xFract="0.94492678"
                           y3="1.98469"
                           yFract="0.44250544"
                           z3="10.62742"
                           zFract="0.48037053"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29017"
                           xFract="0.93572024"
                           y3="4.26501"
                           yFract="0.95092439"
                           z3="8.79114"
                           zFract="0.38633974"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06015"
                           xFract="0.13776627"
                           y3="0.60499"
                           yFract="0.13488825"
                           z3="5.35006"
                           zFract="0.24818366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34663"
                           xFract="0.13782192"
                           y3="2.8439"
                           yFract="0.63407445"
                           z3="5.50138"
                           zFract="0.24786696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63781"
                           xFract="0.63532543"
                           y3="0.61199"
                           yFract="0.13644897"
                           z3="5.49619"
                           zFract="0.24762407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92631"
                           xFract="0.63533068"
                           y3="2.85487"
                           yFract="0.63652032"
                           z3="5.70941"
                           zFract="0.25021347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20119"
                           xFract="0.28536793"
                           y3="1.26223"
                           yFract="0.28142614"
                           z3="7.51176"
                           zFract="0.34571678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50191"
                           xFract="0.28803442"
                           y3="3.50242"
                           yFract="0.78089772"
                           z3="7.75813"
                           zFract="0.34983842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78871"
                           xFract="0.7833262"
                           y3="1.2828"
                           yFract="0.28601241"
                           z3="7.71228"
                           zFract="0.34767055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06997"
                           xFract="0.78319897"
                           y3="3.51427"
                           yFract="0.78353979"
                           z3="7.85519"
                           zFract="0.3469848"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.45816"
                           xFract="0.41185139"
                           y3="2.31142"
                           yFract="0.51535299"
                           z3="10.46669"
                           zFract="0.47966126"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.03939"
                           xFract="0.94727215"
                           y3="1.98373"
                           yFract="0.4422914"
                           z3="10.62527"
                           zFract="0.48023735"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28483"
                           xFract="0.93423251"
                           y3="4.26911"
                           yFract="0.95183852"
                           z3="8.78272"
                           zFract="0.3859513"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.06003"
                           xFract="0.13767421"
                           y3="0.60561"
                           yFract="0.13502649"
                           z3="5.35013"
                           zFract="0.24818627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3460"
                           xFract="0.13757906"
                           y3="2.84499"
                           yFract="0.63431748"
                           z3="5.50136"
                           zFract="0.24786601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63705"
                           xFract="0.63518406"
                           y3="0.61194"
                           yFract="0.13643782"
                           z3="5.49578"
                           zFract="0.24760702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92489"
                           xFract="0.63508726"
                           y3="2.85459"
                           yFract="0.63645789"
                           z3="5.70906"
                           zFract="0.25020153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19952"
                           xFract="0.2849851"
                           y3="1.26277"
                           yFract="0.28154654"
                           z3="7.51097"
                           zFract="0.34568345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50085"
                           xFract="0.28782172"
                           y3="3.50249"
                           yFract="0.78091333"
                           z3="7.75773"
                           zFract="0.3498225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78692"
                           xFract="0.78286464"
                           y3="1.28384"
                           yFract="0.28624429"
                           z3="7.71112"
                           zFract="0.34761928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06806"
                           xFract="0.78277085"
                           y3="3.5148"
                           yFract="0.78365796"
                           z3="7.85322"
                           zFract="0.34689654"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.46293"
                           xFract="0.41239484"
                           y3="2.31483"
                           yFract="0.51611328"
                           z3="10.46379"
                           zFract="0.47950507"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.04546"
                           xFract="0.94839568"
                           y3="1.98418"
                           yFract="0.44239173"
                           z3="10.62455"
                           zFract="0.48018513"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28303"
                           xFract="0.93382232"
                           y3="4.26967"
                           yFract="0.95196338"
                           z3="8.78062"
                           zFract="0.38585655"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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"/>
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                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05968"
                           xFract="0.13739886"
                           y3="0.60748"
                           yFract="0.13544342"
                           z3="5.35036"
                           zFract="0.248195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34413"
                           xFract="0.13685547"
                           y3="2.84825"
                           yFract="0.63504432"
                           z3="5.50131"
                           zFract="0.24786361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63477"
                           xFract="0.63475881"
                           y3="0.6118"
                           yFract="0.13640661"
                           z3="5.49455"
                           zFract="0.24755584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92062"
                           xFract="0.63435725"
                           y3="2.85373"
                           yFract="0.63626614"
                           z3="5.70802"
                           zFract="0.25016625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19452"
                           xFract="0.28383631"
                           y3="1.26441"
                           yFract="0.28191219"
                           z3="7.50859"
                           zFract="0.34558292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49768"
                           xFract="0.28718776"
                           y3="3.50268"
                           yFract="0.78095569"
                           z3="7.75652"
                           zFract="0.34977428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78153"
                           xFract="0.7814783"
                           y3="1.28694"
                           yFract="0.28693547"
                           z3="7.70761"
                           zFract="0.34746416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06233"
                           xFract="0.78148537"
                           y3="3.5164"
                           yFract="0.7840147"
                           z3="7.84732"
                           zFract="0.34663222"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.47724"
                           xFract="0.41402633"
                           y3="2.32505"
                           yFract="0.51839193"
                           z3="10.45508"
                           zFract="0.47903603"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.06365"
                           xFract="0.95176462"
                           y3="1.98551"
                           yFract="0.44268827"
                           z3="10.6224"
                           zFract="0.48002905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27763"
                           xFract="0.93259065"
                           y3="4.27136"
                           yFract="0.95234018"
                           z3="8.77432"
                           zFract="0.38557226"/>
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                  <bondArray>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05897"
                           xFract="0.13684623"
                           y3="0.61122"
                           yFract="0.13627729"
                           z3="5.3508"
                           zFract="0.24821155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34037"
                           xFract="0.13540554"
                           y3="2.85476"
                           yFract="0.63649579"
                           z3="5.50121"
                           zFract="0.24785887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6302"
                           xFract="0.63390751"
                           y3="0.61151"
                           yFract="0.13634195"
                           z3="5.49209"
                           zFract="0.24745352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91208"
                           xFract="0.63289614"
                           y3="2.85202"
                           yFract="0.63588488"
                           z3="5.70594"
                           zFract="0.25009568"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18452"
                           xFract="0.28154096"
                           y3="1.26767"
                           yFract="0.28263904"
                           z3="7.50383"
                           zFract="0.3453819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49133"
                           xFract="0.28591792"
                           y3="3.50306"
                           yFract="0.78104042"
                           z3="7.7541"
                           zFract="0.34967787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77077"
                           xFract="0.77870949"
                           y3="1.29314"
                           yFract="0.28831782"
                           z3="7.7006"
                           zFract="0.34715434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05086"
                           xFract="0.7789136"
                           y3="3.51959"
                           yFract="0.78472594"
                           z3="7.83552"
                           zFract="0.34610363"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.50586"
                           xFract="0.4172904"
                           y3="2.34548"
                           yFract="0.52294699"
                           z3="10.43766"
                           zFract="0.47809798"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.10005"
                           xFract="0.95850415"
                           y3="1.98819"
                           yFract="0.4432858"
                           z3="10.61809"
                           zFract="0.47971633"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26682"
                           xFract="0.93012537"
                           y3="4.27474"
                           yFract="0.95309379"
                           z3="8.76172"
                           zFract="0.38500373"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05928"
                           xFract="0.1370883"
                           y3="0.60958"
                           yFract="0.13591164"
                           z3="5.35061"
                           zFract="0.24820444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34201"
                           xFract="0.13603913"
                           y3="2.85191"
                           yFract="0.63586036"
                           z3="5.50126"
                           zFract="0.24786125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6322"
                           xFract="0.63428084"
                           y3="0.61163"
                           yFract="0.1363687"
                           z3="5.49317"
                           zFract="0.24749847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91582"
                           xFract="0.63353589"
                           y3="2.85277"
                           yFract="0.6360521"
                           z3="5.70685"
                           zFract="0.25012654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1889"
                           xFract="0.28254656"
                           y3="1.26624"
                           yFract="0.28232021"
                           z3="7.50592"
                           zFract="0.3454702"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49411"
                           xFract="0.28647425"
                           y3="3.50289"
                           yFract="0.78100251"
                           z3="7.75516"
                           zFract="0.34972011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77548"
                           xFract="0.77992216"
                           y3="1.29042"
                           yFract="0.28771137"
                           z3="7.70367"
                           zFract="0.34729004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05588"
                           xFract="0.7800396"
                           y3="3.51819"
                           yFract="0.78441379"
                           z3="7.84069"
                           zFract="0.34633524"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.49333"
                           xFract="0.415862"
                           y3="2.33653"
                           yFract="0.5209515"
                           z3="10.44529"
                           zFract="0.47850884"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.08412"
                           xFract="0.95555436"
                           y3="1.98702"
                           yFract="0.44302494"
                           z3="10.61998"
                           zFract="0.47985336"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27155"
                           xFract="0.93120419"
                           y3="4.27326"
                           yFract="0.95276381"
                           z3="8.76724"
                           zFract="0.38525281"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05915"
                           xFract="0.13698653"
                           y3="0.61027"
                           yFract="0.13606548"
                           z3="5.35069"
                           zFract="0.24820743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34132"
                           xFract="0.13577357"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.50124"
                           zFract="0.24786031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63136"
                           xFract="0.634124"
                           y3="0.61158"
                           yFract="0.13635756"
                           z3="5.49272"
                           zFract="0.24747976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91425"
                           xFract="0.6332668"
                           y3="2.85246"
                           yFract="0.63598298"
                           z3="5.70646"
                           zFract="0.2501132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18706"
                           xFract="0.28212419"
                           y3="1.26684"
                           yFract="0.28245398"
                           z3="7.50504"
                           zFract="0.34543301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49294"
                           xFract="0.28624028"
                           y3="3.50296"
                           yFract="0.78101812"
                           z3="7.75471"
                           zFract="0.34970215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7735"
                           xFract="0.77941276"
                           y3="1.29156"
                           yFract="0.28796554"
                           z3="7.70238"
                           zFract="0.34723302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05377"
                           xFract="0.77956615"
                           y3="3.51878"
                           yFract="0.78454534"
                           z3="7.83851"
                           zFract="0.34623756"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.4986"
                           xFract="0.41646214"
                           y3="2.3403"
                           yFract="0.52179206"
                           z3="10.44208"
                           zFract="0.47833598"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.09081"
                           xFract="0.95679331"
                           y3="1.98751"
                           yFract="0.44313419"
                           z3="10.61918"
                           zFract="0.47979552"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26956"
                           xFract="0.93075061"
                           y3="4.27388"
                           yFract="0.95290204"
                           z3="8.76492"
                           zFract="0.38514813"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05717"
                           xFract="0.13647935"
                           y3="0.61139"
                           yFract="0.13631519"
                           z3="5.3494"
                           zFract="0.24815045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34128"
                           xFract="0.13584913"
                           y3="2.85235"
                           yFract="0.63595846"
                           z3="5.50029"
                           zFract="0.24781689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62915"
                           xFract="0.63337799"
                           y3="0.61445"
                           yFract="0.13699745"
                           z3="5.49136"
                           zFract="0.24741722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91071"
                           xFract="0.6327279"
                           y3="2.85115"
                           yFract="0.63569091"
                           z3="5.70465"
                           zFract="0.25004026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18331"
                           xFract="0.28116709"
                           y3="1.26893"
                           yFract="0.28291997"
                           z3="7.50339"
                           zFract="0.34536254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48951"
                           xFract="0.2853295"
                           y3="3.50519"
                           yFract="0.78151532"
                           z3="7.75492"
                           zFract="0.34971822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77063"
                           xFract="0.77858469"
                           y3="1.29402"
                           yFract="0.28851402"
                           z3="7.6996"
                           zFract="0.34710612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05226"
                           xFract="0.77919537"
                           y3="3.51949"
                           yFract="0.78470364"
                           z3="7.83853"
                           zFract="0.34624167"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.51092"
                           xFract="0.41847633"
                           y3="2.34361"
                           yFract="0.52253005"
                           z3="10.43643"
                           zFract="0.47802851"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.10182"
                           xFract="0.95858091"
                           y3="1.99058"
                           yFract="0.44381867"
                           z3="10.61899"
                           zFract="0.47974967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26682"
                           xFract="0.93032972"
                           y3="4.2729"
                           yFract="0.95268354"
                           z3="8.76404"
                           zFract="0.38511619"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</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="1.05414"
                           xFract="0.13570143"
                           y3="0.61312"
                           yFract="0.13670091"
                           z3="5.34742"
                           zFract="0.24806295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34121"
                           xFract="0.13596221"
                           y3="2.85121"
                           yFract="0.63570428"
                           z3="5.49883"
                           zFract="0.24775016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62576"
                           xFract="0.63223615"
                           y3="0.61883"
                           yFract="0.13797401"
                           z3="5.48929"
                           zFract="0.24732209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90531"
                           xFract="0.63190716"
                           y3="2.84914"
                           yFract="0.63524276"
                           z3="5.70186"
                           zFract="0.24992765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17756"
                           xFract="0.27970116"
                           y3="1.27212"
                           yFract="0.28363121"
                           z3="7.50085"
                           zFract="0.34525405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48426"
                           xFract="0.2839358"
                           y3="3.5086"
                           yFract="0.78227561"
                           z3="7.75523"
                           zFract="0.3497423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76624"
                           xFract="0.77731949"
                           y3="1.29777"
                           yFract="0.28935012"
                           z3="7.69534"
                           zFract="0.34691167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04995"
                           xFract="0.77862772"
                           y3="3.52058"
                           yFract="0.78494667"
                           z3="7.83855"
                           zFract="0.34624746"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.52977"
                           xFract="0.42155639"
                           y3="2.34869"
                           yFract="0.52366269"
                           z3="10.42778"
                           zFract="0.47755779"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.11864"
                           xFract="0.96131182"
                           y3="1.99527"
                           yFract="0.44486435"
                           z3="10.6187"
                           zFract="0.47967963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26263"
                           xFract="0.92968738"
                           y3="4.27139"
                           yFract="0.95234687"
                           z3="8.7627"
                           zFract="0.38506762"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04809"
                           xFract="0.13414973"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.34348"
                           zFract="0.24788889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34108"
                           xFract="0.13619141"
                           y3="2.84892"
                           yFract="0.63519371"
                           z3="5.49592"
                           zFract="0.24761715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61899"
                           xFract="0.62995219"
                           y3="0.62761"
                           yFract="0.1399316"
                           z3="5.48514"
                           zFract="0.24713129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8945"
                           xFract="0.63026263"
                           y3="2.84513"
                           yFract="0.63434869"
                           z3="5.6963"
                           zFract="0.24970339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16608"
                           xFract="0.27677316"
                           y3="1.2785"
                           yFract="0.28505369"
                           z3="7.49579"
                           zFract="0.34503794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47378"
                           xFract="0.28115226"
                           y3="3.51542"
                           yFract="0.7837962"
                           z3="7.75585"
                           zFract="0.34979038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75746"
                           xFract="0.7747891"
                           y3="1.30527"
                           yFract="0.29102231"
                           z3="7.68681"
                           zFract="0.34652229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04533"
                           xFract="0.77749353"
                           y3="3.52275"
                           yFract="0.78543049"
                           z3="7.8386"
                           zFract="0.34625953"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.56746"
                           xFract="0.42771568"
                           y3="2.35884"
                           yFract="0.52592573"
                           z3="10.41049"
                           zFract="0.47661687"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.15229"
                           xFract="0.96677447"
                           y3="2.00466"
                           yFract="0.44695794"
                           z3="10.61811"
                           zFract="0.47953903"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25423"
                           xFract="0.92839771"
                           y3="4.26838"
                           yFract="0.95167576"
                           z3="8.76001"
                           zFract="0.38497005"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05225"
                           xFract="0.1352172"
                           y3="0.61419"
                           yFract="0.13693948"
                           z3="5.34619"
                           zFract="0.24800862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34117"
                           xFract="0.13603444"
                           y3="2.85049"
                           yFract="0.63554375"
                           z3="5.49792"
                           zFract="0.24770857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62365"
                           xFract="0.63152392"
                           y3="0.62157"
                           yFract="0.13858492"
                           z3="5.4880"
                           zFract="0.24726278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90194"
                           xFract="0.63139447"
                           y3="2.84789"
                           yFract="0.63496406"
                           z3="5.70013"
                           zFract="0.2498579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17399"
                           xFract="0.27878996"
                           y3="1.27411"
                           yFract="0.2840749"
                           z3="7.49928"
                           zFract="0.345187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4810"
                           xFract="0.28306898"
                           y3="3.51073"
                           yFract="0.78275052"
                           z3="7.75542"
                           zFract="0.3497571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7635"
                           xFract="0.776531"
                           y3="1.3001"
                           yFract="0.28986961"
                           z3="7.69268"
                           zFract="0.34679026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04851"
                           xFract="0.7782738"
                           y3="3.52126"
                           yFract="0.78509828"
                           z3="7.83857"
                           zFract="0.34625142"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.54152"
                           xFract="0.42347705"
                           y3="2.35185"
                           yFract="0.52436724"
                           z3="10.42239"
                           zFract="0.47726447"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.12913"
                           xFract="0.96301443"
                           y3="1.9982"
                           yFract="0.44551762"
                           z3="10.61852"
                           zFract="0.47963598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26001"
                           xFract="0.92928415"
                           y3="4.27046"
                           yFract="0.95213952"
                           z3="8.76186"
                           zFract="0.38503713"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04729"
                           xFract="0.1343327"
                           y3="0.61352"
                           yFract="0.1367901"
                           z3="5.34359"
                           zFract="0.24790147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33744"
                           xFract="0.13531665"
                           y3="2.85046"
                           yFract="0.63553706"
                           z3="5.49626"
                           zFract="0.24764111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61918"
                           xFract="0.63067528"
                           y3="0.62143"
                           yFract="0.13855371"
                           z3="5.48695"
                           zFract="0.2472264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90153"
                           xFract="0.63084208"
                           y3="2.85215"
                           yFract="0.63591387"
                           z3="5.69925"
                           zFract="0.24981047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16934"
                           xFract="0.27762332"
                           y3="1.27652"
                           yFract="0.28461223"
                           z3="7.49798"
                           zFract="0.3451351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47853"
                           xFract="0.28202393"
                           y3="3.51584"
                           yFract="0.78388984"
                           z3="7.7548"
                           zFract="0.34972646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75848"
                           xFract="0.7756038"
                           y3="1.29971"
                           yFract="0.28978266"
                           z3="7.69072"
                           zFract="0.34671299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04552"
                           xFract="0.7774603"
                           y3="3.52338"
                           yFract="0.78557095"
                           z3="7.83808"
                           zFract="0.34623341"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.56154"
                           xFract="0.42720756"
                           y3="2.35311"
                           yFract="0.52464817"
                           z3="10.41641"
                           zFract="0.47692265"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.14543"
                           xFract="0.9656015"
                           y3="2.00328"
                           yFract="0.44665026"
                           z3="10.61966"
                           zFract="0.47963421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25767"
                           xFract="0.92865517"
                           y3="4.27205"
                           yFract="0.95249402"
                           z3="8.76492"
                           zFract="0.3851855"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04409"
                           xFract="0.1337618"
                           y3="0.61309"
                           yFract="0.13669422"
                           z3="5.34191"
                           zFract="0.24783221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.13485295"
                           y3="2.85044"
                           yFract="0.63553261"
                           z3="5.49518"
                           zFract="0.24759718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61629"
                           xFract="0.63012656"
                           y3="0.62134"
                           yFract="0.13853364"
                           z3="5.48628"
                           zFract="0.2472033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90126"
                           xFract="0.63048335"
                           y3="2.85491"
                           yFract="0.63652923"
                           z3="5.69869"
                           zFract="0.24978024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16633"
                           xFract="0.27686814"
                           y3="1.27808"
                           yFract="0.28496005"
                           z3="7.49714"
                           zFract="0.34510157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47694"
                           xFract="0.28135003"
                           y3="3.51914"
                           yFract="0.78462561"
                           z3="7.75439"
                           zFract="0.34970621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75523"
                           xFract="0.77500325"
                           y3="1.29946"
                           yFract="0.28972692"
                           z3="7.68945"
                           zFract="0.3466629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04358"
                           xFract="0.77693308"
                           y3="3.52475"
                           yFract="0.78587641"
                           z3="7.83776"
                           zFract="0.34622163"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.57449"
                           xFract="0.4296201"
                           y3="2.35393"
                           yFract="0.524831"
                           z3="10.41255"
                           zFract="0.47670191"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.15598"
                           xFract="0.96727572"
                           y3="2.00657"
                           yFract="0.44738379"
                           z3="10.62039"
                           zFract="0.47963269"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25616"
                           xFract="0.92824773"
                           y3="4.27309"
                           yFract="0.9527259"
                           z3="8.76689"
                           zFract="0.385281"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03767"
                           xFract="0.13261725"
                           y3="0.61222"
                           yFract="0.13650025"
                           z3="5.33854"
                           zFract="0.24769329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33021"
                           xFract="0.13392666"
                           y3="2.85039"
                           yFract="0.63552146"
                           z3="5.49302"
                           zFract="0.24750933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61051"
                           xFract="0.62903022"
                           y3="0.62115"
                           yFract="0.13849128"
                           z3="5.48493"
                           zFract="0.24715664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90072"
                           xFract="0.629767"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.69755"
                           zFract="0.24971885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16031"
                           xFract="0.27535668"
                           y3="1.28121"
                           yFract="0.28565791"
                           z3="7.49546"
                           zFract="0.34503451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47376"
                           xFract="0.28000113"
                           y3="3.52575"
                           yFract="0.78609937"
                           z3="7.75358"
                           zFract="0.34966615"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74874"
                           xFract="0.77380518"
                           y3="1.29895"
                           yFract="0.28961321"
                           z3="7.68692"
                           zFract="0.34656319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03971"
                           xFract="0.77588059"
                           y3="3.52749"
                           yFract="0.78648732"
                           z3="7.83712"
                           zFract="0.34619805"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.60039"
                           xFract="0.43444629"
                           y3="2.35556"
                           yFract="0.52519442"
                           z3="10.40481"
                           zFract="0.47625952"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.17707"
                           xFract="0.97062224"
                           y3="2.01315"
                           yFract="0.44885087"
                           z3="10.62187"
                           zFract="0.47963063"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25314"
                           xFract="0.92743509"
                           y3="4.27515"
                           yFract="0.9531852"
                           z3="8.77084"
                           zFract="0.38547252"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03112"
                           xFract="0.13129542"
                           y3="0.61272"
                           yFract="0.13661173"
                           z3="5.33927"
                           zFract="0.24774577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32569"
                           xFract="0.13291509"
                           y3="2.85163"
                           yFract="0.63579793"
                           z3="5.49453"
                           zFract="0.2475915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60845"
                           xFract="0.62863085"
                           y3="0.62116"
                           yFract="0.13849351"
                           z3="5.48678"
                           zFract="0.2472498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89959"
                           xFract="0.62925089"
                           y3="2.8631"
                           yFract="0.63835527"
                           z3="5.7006"
                           zFract="0.24986144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15656"
                           xFract="0.27431405"
                           y3="1.28407"
                           yFract="0.28629557"
                           z3="7.4946"
                           zFract="0.3450"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47495"
                           xFract="0.28014012"
                           y3="3.52657"
                           yFract="0.7862822"
                           z3="7.75049"
                           zFract="0.34951566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74206"
                           xFract="0.77248487"
                           y3="1.29921"
                           yFract="0.28967118"
                           z3="7.68719"
                           zFract="0.34659476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03803"
                           xFract="0.7752004"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.83713"
                           zFract="0.34619802"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.61329"
                           xFract="0.43703242"
                           y3="2.35473"
                           yFract="0.52500936"
                           z3="10.40165"
                           zFract="0.47607469"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.20271"
                           xFract="0.9753382"
                           y3="2.01532"
                           yFract="0.44933469"
                           z3="10.62594"
                           zFract="0.47974492"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25269"
                           xFract="0.92672615"
                           y3="4.28075"
                           yFract="0.95443377"
                           z3="8.77669"
                           zFract="0.38574029"/>
                  </atomArray>
                  <bondArray>
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                     <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"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02823"
                           xFract="0.13071337"
                           y3="0.61293"
                           yFract="0.13665855"
                           z3="5.3396"
                           zFract="0.24776932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3237"
                           xFract="0.13246929"
                           y3="2.85218"
                           yFract="0.63592056"
                           z3="5.4952"
                           zFract="0.24762791"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60755"
                           xFract="0.62845574"
                           y3="0.62117"
                           yFract="0.13849574"
                           z3="5.4876"
                           zFract="0.24729104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89909"
                           xFract="0.62902317"
                           y3="2.86428"
                           yFract="0.63861836"
                           z3="5.70195"
                           zFract="0.24992456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1549"
                           xFract="0.27385208"
                           y3="1.28534"
                           yFract="0.28657873"
                           z3="7.49422"
                           zFract="0.34498475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47547"
                           xFract="0.28019955"
                           y3="3.52694"
                           yFract="0.78636469"
                           z3="7.74913"
                           zFract="0.34944942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73911"
                           xFract="0.77190233"
                           y3="1.29932"
                           yFract="0.2896957"
                           z3="7.68731"
                           zFract="0.34660875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03729"
                           xFract="0.77490074"
                           y3="3.5321"
                           yFract="0.78751516"
                           z3="7.83713"
                           zFract="0.3461978"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.61898"
                           xFract="0.43817244"
                           y3="2.35437"
                           yFract="0.5249291"
                           z3="10.40025"
                           zFract="0.47599286"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.21404"
                           xFract="0.97742199"
                           y3="2.01628"
                           yFract="0.44954873"
                           z3="10.62774"
                           zFract="0.47979549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25249"
                           xFract="0.92641205"
                           y3="4.28323"
                           yFract="0.95498671"
                           z3="8.77928"
                           zFract="0.38585884"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02511"
                           xFract="0.12999024"
                           y3="0.61401"
                           yFract="0.13689935"
                           z3="5.34065"
                           zFract="0.24782603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32163"
                           xFract="0.13200579"
                           y3="2.85275"
                           yFract="0.63604764"
                           z3="5.49639"
                           zFract="0.24768904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60619"
                           xFract="0.62807398"
                           y3="0.62224"
                           yFract="0.1387343"
                           z3="5.48851"
                           zFract="0.24733608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89739"
                           xFract="0.62864565"
                           y3="2.86472"
                           yFract="0.63871647"
                           z3="5.70353"
                           zFract="0.25000323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15225"
                           xFract="0.27314984"
                           y3="1.28705"
                           yFract="0.28695999"
                           z3="7.49421"
                           zFract="0.34498907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47536"
                           xFract="0.28014608"
                           y3="3.52723"
                           yFract="0.78642935"
                           z3="7.74766"
                           zFract="0.34937994"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73543"
                           xFract="0.77110203"
                           y3="1.30012"
                           yFract="0.28987407"
                           z3="7.68888"
                           zFract="0.34669206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03758"
                           xFract="0.77471024"
                           y3="3.53432"
                           yFract="0.78801013"
                           z3="7.83865"
                           zFract="0.34626492"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.63157"
                           xFract="0.4407153"
                           y3="2.35339"
                           yFract="0.5247106"
                           z3="10.39913"
                           zFract="0.47590536"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.22678"
                           xFract="0.97986835"
                           y3="2.01643"
                           yFract="0.44958217"
                           z3="10.63166"
                           zFract="0.47994331"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25309"
                           xFract="0.92615043"
                           y3="4.28663"
                           yFract="0.95574477"
                           z3="8.78244"
                           zFract="0.38600043"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01576"
                           xFract="0.12782277"
                           y3="0.61725"
                           yFract="0.13762174"
                           z3="5.34383"
                           zFract="0.24799753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31545"
                           xFract="0.13062332"
                           y3="2.85444"
                           yFract="0.63642444"
                           z3="5.49997"
                           zFract="0.24787284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60211"
                           xFract="0.62692647"
                           y3="0.62547"
                           yFract="0.13945446"
                           z3="5.49123"
                           zFract="0.24747071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8923"
                           xFract="0.627515"
                           y3="2.86604"
                           yFract="0.63901077"
                           z3="5.70825"
                           zFract="0.25023826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14432"
                           xFract="0.27104477"
                           y3="1.2922"
                           yFract="0.28810823"
                           z3="7.49419"
                           zFract="0.34500241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47502"
                           xFract="0.27998261"
                           y3="3.52811"
                           yFract="0.78662555"
                           z3="7.74325"
                           zFract="0.34917152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7244"
                           xFract="0.76870417"
                           y3="1.30251"
                           yFract="0.29040695"
                           z3="7.69359"
                           zFract="0.34694197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03847"
                           xFract="0.77414263"
                           y3="3.54098"
                           yFract="0.78949504"
                           z3="7.84321"
                           zFract="0.34646623"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.66934"
                           xFract="0.44834053"
                           y3="2.35048"
                           yFract="0.52406179"
                           z3="10.39576"
                           zFract="0.47564234"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.2650"
                           xFract="0.98720963"
                           y3="2.01686"
                           yFract="0.44967805"
                           z3="10.6434"
                           zFract="0.48038584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25489"
                           xFract="0.92536559"
                           y3="4.29683"
                           yFract="0.95801896"
                           z3="8.79192"
                           zFract="0.38642517"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01596"
                           xFract="0.12763487"
                           y3="0.61929"
                           yFract="0.13807657"
                           z3="5.34437"
                           zFract="0.24801901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31494"
                           xFract="0.13044587"
                           y3="2.85515"
                           yFract="0.63658274"
                           z3="5.49925"
                           zFract="0.24783918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59881"
                           xFract="0.62604081"
                           y3="0.6277"
                           yFract="0.13995166"
                           z3="5.49087"
                           zFract="0.24745953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89001"
                           xFract="0.6270745"
                           y3="2.86602"
                           yFract="0.63900631"
                           z3="5.70791"
                           zFract="0.25022887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13981"
                           xFract="0.27004402"
                           y3="1.29336"
                           yFract="0.28836687"
                           z3="7.49637"
                           zFract="0.34511627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47155"
                           xFract="0.27898968"
                           y3="3.53101"
                           yFract="0.78727214"
                           z3="7.74496"
                           zFract="0.34925732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72341"
                           xFract="0.76811628"
                           y3="1.30608"
                           yFract="0.29120291"
                           z3="7.69789"
                           zFract="0.34714161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04011"
                           xFract="0.77421202"
                           y3="3.54321"
                           yFract="0.78999224"
                           z3="7.84731"
                           zFract="0.34665109"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.69094"
                           xFract="0.4526064"
                           y3="2.34967"
                           yFract="0.52388119"
                           z3="10.39611"
                           zFract="0.47559787"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.27382"
                           xFract="0.98924798"
                           y3="2.01386"
                           yFract="0.44900917"
                           z3="10.64949"
                           zFract="0.48065254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25781"
                           xFract="0.92584126"
                           y3="4.29763"
                           yFract="0.95819733"
                           z3="8.7938"
                           zFract="0.38650405"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01624"
                           xFract="0.12735582"
                           y3="0.62229"
                           yFract="0.13874545"
                           z3="5.34515"
                           zFract="0.24804997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31419"
                           xFract="0.13018648"
                           y3="2.85618"
                           yFract="0.63681239"
                           z3="5.4982"
                           zFract="0.24779012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59398"
                           xFract="0.62474608"
                           y3="0.63095"
                           yFract="0.14067628"
                           z3="5.49034"
                           zFract="0.24744305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88666"
                           xFract="0.62643018"
                           y3="2.86599"
                           yFract="0.63899963"
                           z3="5.70742"
                           zFract="0.25021548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13322"
                           xFract="0.26858118"
                           y3="1.29506"
                           yFract="0.2887459"
                           z3="7.49955"
                           zFract="0.34528239"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46646"
                           xFract="0.27753251"
                           y3="3.53527"
                           yFract="0.78822194"
                           z3="7.74746"
                           zFract="0.34938276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72198"
                           xFract="0.76726119"
                           y3="1.31129"
                           yFract="0.29236453"
                           z3="7.70418"
                           zFract="0.3474336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04251"
                           xFract="0.77431284"
                           y3="3.54648"
                           yFract="0.79072132"
                           z3="7.85332"
                           zFract="0.34692207"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.72255"
                           xFract="0.45884747"
                           y3="2.3485"
                           yFract="0.52362033"
                           z3="10.39661"
                           zFract="0.47553219"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.28671"
                           xFract="0.99222755"
                           y3="2.00947"
                           yFract="0.44803038"
                           z3="10.65839"
                           zFract="0.48104231"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26208"
                           xFract="0.92653572"
                           y3="4.29881"
                           yFract="0.95846042"
                           z3="8.79655"
                           zFract="0.38661942"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01612"
                           xFract="0.12747144"
                           y3="0.62104"
                           yFract="0.13846675"
                           z3="5.34483"
                           zFract="0.24803731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3145"
                           xFract="0.13029417"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.49863"
                           zFract="0.24781022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59599"
                           xFract="0.62528461"
                           y3="0.6296"
                           yFract="0.14037529"
                           z3="5.49056"
                           zFract="0.24744988"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88806"
                           xFract="0.62669862"
                           y3="2.86601"
                           yFract="0.63900408"
                           z3="5.70762"
                           zFract="0.25022084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13596"
                           xFract="0.26918976"
                           y3="1.29435"
                           yFract="0.2885876"
                           z3="7.49823"
                           zFract="0.34521343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46858"
                           xFract="0.27813895"
                           y3="3.5335"
                           yFract="0.7878273"
                           z3="7.74642"
                           zFract="0.34933057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72257"
                           xFract="0.76761515"
                           y3="1.30913"
                           yFract="0.29188294"
                           z3="7.70157"
                           zFract="0.34731245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04151"
                           xFract="0.77427056"
                           y3="3.54512"
                           yFract="0.79041809"
                           z3="7.85083"
                           zFract="0.34680983"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.70941"
                           xFract="0.45625271"
                           y3="2.34899"
                           yFract="0.52372958"
                           z3="10.3964"
                           zFract="0.47555938"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.28135"
                           xFract="0.99098917"
                           y3="2.01129"
                           yFract="0.44843616"
                           z3="10.65469"
                           zFract="0.48088028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26031"
                           xFract="0.92624795"
                           y3="4.29832"
                           yFract="0.95835117"
                           z3="8.79541"
                           zFract="0.3865716"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01806"
                           xFract="0.12763659"
                           y3="0.62293"
                           yFract="0.13888815"
                           z3="5.3448"
                           zFract="0.24802714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31472"
                           xFract="0.13010236"
                           y3="2.85786"
                           yFract="0.63718696"
                           z3="5.4973"
                           zFract="0.24774335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59325"
                           xFract="0.62461828"
                           y3="0.63083"
                           yFract="0.14064953"
                           z3="5.49132"
                           zFract="0.24749157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8874"
                           xFract="0.6265066"
                           y3="2.86659"
                           yFract="0.6391334"
                           z3="5.70777"
                           zFract="0.25022884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13303"
                           xFract="0.26855111"
                           y3="1.2950"
                           yFract="0.28873252"
                           z3="7.50221"
                           zFract="0.34540845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46538"
                           xFract="0.27713824"
                           y3="3.53694"
                           yFract="0.78859429"
                           z3="7.74978"
                           zFract="0.34949248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72356"
                           xFract="0.76709797"
                           y3="1.31551"
                           yFract="0.29330542"
                           z3="7.70608"
                           zFract="0.34751158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04067"
                           xFract="0.77388048"
                           y3="3.54717"
                           yFract="0.79087516"
                           z3="7.85304"
                           zFract="0.34691303"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.72352"
                           xFract="0.45909053"
                           y3="2.3480"
                           yFract="0.52350885"
                           z3="10.3984"
                           zFract="0.47561462"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="6.29876"
                           xFract="0.99500586"
                           y3="2.00543"
                           yFract="0.44712962"
                           z3="10.66238"
                           zFract="0.48120241"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26417"
                           xFract="0.92721188"
                           y3="4.29636"
                           yFract="0.95791417"
                           z3="8.7966"
                           zFract="0.38661984"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02129"
                           xFract="0.12791231"
                           y3="0.62607"
                           yFract="0.13958824"
                           z3="5.34476"
                           zFract="0.24801069"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31509"
                           xFract="0.12978406"
                           y3="2.86137"
                           yFract="0.63796955"
                           z3="5.49508"
                           zFract="0.24763175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5887"
                           xFract="0.62351317"
                           y3="0.63286"
                           yFract="0.14110213"
                           z3="5.49259"
                           zFract="0.24756119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88631"
                           xFract="0.62618925"
                           y3="2.86755"
                           yFract="0.63934744"
                           z3="5.70802"
                           zFract="0.25024217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12815"
                           xFract="0.26748994"
                           y3="1.29606"
                           yFract="0.28896886"
                           z3="7.50881"
                           zFract="0.34573195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46008"
                           xFract="0.27548054"
                           y3="3.54264"
                           yFract="0.78986515"
                           z3="7.75537"
                           zFract="0.34976182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72521"
                           xFract="0.7662397"
                           y3="1.32611"
                           yFract="0.29566879"
                           z3="7.71358"
                           zFract="0.34784274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03927"
                           xFract="0.77323221"
                           y3="3.55057"
                           yFract="0.79163322"
                           z3="7.8567"
                           zFract="0.34708396"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.74695"
                           xFract="0.46380348"
                           y3="2.34635"
                           yFract="0.52314096"
                           z3="10.40172"
                           zFract="0.4757063"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.15513"
                           xFract="0.00167332"
                           y3="1.9957"
                           yFract="0.44496022"
                           z3="10.3586"
                           zFract="0.48173757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27059"
                           xFract="0.92881512"
                           y3="4.2931"
                           yFract="0.95718732"
                           z3="8.79858"
                           zFract="0.38670012"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02004"
                           xFract="0.12751738"
                           y3="0.62745"
                           yFract="0.13989592"
                           z3="5.34678"
                           zFract="0.24810724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3152"
                           xFract="0.12937329"
                           y3="2.86526"
                           yFract="0.63883687"
                           z3="5.4981"
                           zFract="0.24776733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59151"
                           xFract="0.62396536"
                           y3="0.63368"
                           yFract="0.14128496"
                           z3="5.49825"
                           zFract="0.24781857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8874"
                           xFract="0.62622339"
                           y3="2.86914"
                           yFract="0.63970195"
                           z3="5.71089"
                           zFract="0.25037169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13042"
                           xFract="0.26758006"
                           y3="1.2992"
                           yFract="0.28966895"
                           z3="7.5136"
                           zFract="0.345946"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46296"
                           xFract="0.27594626"
                           y3="3.54346"
                           yFract="0.79004798"
                           z3="7.75566"
                           zFract="0.34976581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72381"
                           xFract="0.76556033"
                           y3="1.32979"
                           yFract="0.29648928"
                           z3="7.71811"
                           zFract="0.34805422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03625"
                           xFract="0.77207416"
                           y3="3.55574"
                           yFract="0.79278592"
                           z3="7.85459"
                           zFract="0.34698455"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.76333"
                           xFract="0.46725786"
                           y3="2.34376"
                           yFract="0.5225635"
                           z3="10.40777"
                           zFract="0.47594862"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.18044"
                           xFract="0.0075416"
                           y3="1.98692"
                           yFract="0.44300264"
                           z3="10.36826"
                           zFract="0.48213466"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27158"
                           xFract="0.92895209"
                           y3="4.29359"
                           yFract="0.95729657"
                           z3="8.79989"
                           zFract="0.38675821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01945"
                           xFract="0.12733113"
                           y3="0.6281"
                           yFract="0.14004085"
                           z3="5.34772"
                           zFract="0.24815218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31526"
                           xFract="0.12918276"
                           y3="2.86708"
                           yFract="0.63924265"
                           z3="5.49952"
                           zFract="0.24783107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59282"
                           xFract="0.62417641"
                           y3="0.63406"
                           yFract="0.14136968"
                           z3="5.5009"
                           zFract="0.24793911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8879"
                           xFract="0.62623676"
                           y3="2.86989"
                           yFract="0.63986917"
                           z3="5.71222"
                           zFract="0.25043171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13147"
                           xFract="0.26762091"
                           y3="1.30066"
                           yFract="0.28999447"
                           z3="7.51584"
                           zFract="0.34604615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46431"
                           xFract="0.27616505"
                           y3="3.54384"
                           yFract="0.79013271"
                           z3="7.75579"
                           zFract="0.34976741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72315"
                           xFract="0.76524282"
                           y3="1.3315"
                           yFract="0.29687054"
                           z3="7.72022"
                           zFract="0.34815275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03485"
                           xFract="0.77153473"
                           y3="3.55816"
                           yFract="0.79332549"
                           z3="7.8536"
                           zFract="0.34693787"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.77098"
                           xFract="0.46887122"
                           y3="2.34255"
                           yFract="0.52229372"
                           z3="10.4106"
                           zFract="0.476062"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.19226"
                           xFract="0.01028211"
                           y3="1.98282"
                           yFract="0.44208851"
                           z3="10.37276"
                           zFract="0.48231958"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27204"
                           xFract="0.92901548"
                           y3="4.29382"
                           yFract="0.95734785"
                           z3="8.80051"
                           zFract="0.38678573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01821"
                           xFract="0.12689926"
                           y3="0.62983"
                           yFract="0.14042657"
                           z3="5.35198"
                           zFract="0.24835372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31582"
                           xFract="0.12921995"
                           y3="2.86772"
                           yFract="0.63938535"
                           z3="5.50475"
                           zFract="0.24807497"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59764"
                           xFract="0.62475397"
                           y3="0.63725"
                           yFract="0.14208093"
                           z3="5.5047"
                           zFract="0.24809904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88997"
                           xFract="0.62646481"
                           y3="2.87144"
                           yFract="0.64021475"
                           z3="5.71384"
                           zFract="0.25049953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1352"
                           xFract="0.26759235"
                           y3="1.30741"
                           yFract="0.29149945"
                           z3="7.51886"
                           zFract="0.34616651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4694"
                           xFract="0.27706469"
                           y3="3.5446"
                           yFract="0.79030215"
                           z3="7.75387"
                           zFract="0.34966093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72224"
                           xFract="0.76549781"
                           y3="1.32762"
                           yFract="0.29600546"
                           z3="7.72504"
                           zFract="0.34838912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03588"
                           xFract="0.77113746"
                           y3="3.56353"
                           yFract="0.79452278"
                           z3="7.85145"
                           zFract="0.34682456"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.79724"
                           xFract="0.47455777"
                           y3="2.33706"
                           yFract="0.52106967"
                           z3="10.41974"
                           zFract="0.47642634"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.20558"
                           xFract="0.01375352"
                           y3="1.97475"
                           yFract="0.44028922"
                           z3="10.3782"
                           zFract="0.48255111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26913"
                           xFract="0.92815636"
                           y3="4.29649"
                           yFract="0.95794315"
                           z3="8.80017"
                           zFract="0.38677364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01778"
                           xFract="0.12674839"
                           y3="0.63044"
                           yFract="0.14056257"
                           z3="5.35348"
                           zFract="0.24842467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31602"
                           xFract="0.12923418"
                           y3="2.86794"
                           yFract="0.6394344"
                           z3="5.50658"
                           zFract="0.24816031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59933"
                           xFract="0.62495631"
                           y3="0.63837"
                           yFract="0.14233064"
                           z3="5.50603"
                           zFract="0.248155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8907"
                           xFract="0.62654485"
                           y3="2.87199"
                           yFract="0.64033738"
                           z3="5.7144"
                           zFract="0.25052291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13651"
                           xFract="0.26758351"
                           y3="1.30977"
                           yFract="0.29202563"
                           z3="7.51993"
                           zFract="0.34620923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47118"
                           xFract="0.27737883"
                           y3="3.54487"
                           yFract="0.79036235"
                           z3="7.7532"
                           zFract="0.34962375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72192"
                           xFract="0.76558699"
                           y3="1.32626"
                           yFract="0.29570223"
                           z3="7.72673"
                           zFract="0.348472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03625"
                           xFract="0.77099908"
                           y3="3.56542"
                           yFract="0.79494417"
                           z3="7.85069"
                           zFract="0.3467845"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.80645"
                           xFract="0.47655268"
                           y3="2.33513"
                           yFract="0.52063936"
                           z3="10.42294"
                           zFract="0.47655387"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.21025"
                           xFract="0.01496956"
                           y3="1.97193"
                           yFract="0.43966048"
                           z3="10.38011"
                           zFract="0.4826324"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26812"
                           xFract="0.92785781"
                           y3="4.29742"
                           yFract="0.95815051"
                           z3="8.80006"
                           zFract="0.38676981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02022"
                           xFract="0.12695356"
                           y3="0.63284"
                           yFract="0.14109767"
                           z3="5.35767"
                           zFract="0.24861118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31777"
                           xFract="0.12977464"
                           y3="2.86612"
                           yFract="0.63902861"
                           z3="5.50865"
                           zFract="0.2482559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60188"
                           xFract="0.62491731"
                           y3="0.64316"
                           yFract="0.14339862"
                           z3="5.50468"
                           zFract="0.24807599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89318"
                           xFract="0.62684883"
                           y3="2.87357"
                           yFract="0.64068966"
                           z3="5.71431"
                           zFract="0.25050887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13831"
                           xFract="0.26703523"
                           y3="1.31784"
                           yFract="0.29382491"
                           z3="7.52303"
                           zFract="0.34633673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47572"
                           xFract="0.2778867"
                           y3="3.5482"
                           yFract="0.79110481"
                           z3="7.75263"
                           zFract="0.34957821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72447"
                           xFract="0.76623991"
                           y3="1.32482"
                           yFract="0.29538117"
                           z3="7.73149"
                           zFract="0.34869148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03936"
                           xFract="0.77136377"
                           y3="3.56755"
                           yFract="0.79541907"
                           z3="7.85013"
                           zFract="0.34674557"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.82774"
                           xFract="0.48165378"
                           y3="2.32626"
                           yFract="0.51866171"
                           z3="10.43096"
                           zFract="0.47688539"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.23335"
                           xFract="0.02043947"
                           y3="1.96289"
                           yFract="0.43764492"
                           z3="10.38341"
                           zFract="0.48273644"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26524"
                           xFract="0.92732434"
                           y3="4.29721"
                           yFract="0.95810369"
                           z3="8.80089"
                           zFract="0.38681761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02107"
                           xFract="0.1270246"
                           y3="0.63368"
                           yFract="0.14128496"
                           z3="5.35913"
                           zFract="0.24867616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31838"
                           xFract="0.12996365"
                           y3="2.86548"
                           yFract="0.63888592"
                           z3="5.50937"
                           zFract="0.24828916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60277"
                           xFract="0.6249039"
                           y3="0.64483"
                           yFract="0.14377096"
                           z3="5.50421"
                           zFract="0.24804847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89405"
                           xFract="0.62695483"
                           y3="2.87413"
                           yFract="0.64081452"
                           z3="5.71428"
                           zFract="0.25050401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13894"
                           xFract="0.26684494"
                           y3="1.32065"
                           yFract="0.29445143"
                           z3="7.52411"
                           zFract="0.34638114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47731"
                           xFract="0.27806526"
                           y3="3.54936"
                           yFract="0.79136344"
                           z3="7.75244"
                           zFract="0.34956273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72536"
                           xFract="0.7664675"
                           y3="1.32432"
                           yFract="0.29526969"
                           z3="7.73314"
                           zFract="0.34876754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04045"
                           xFract="0.77149232"
                           y3="3.56829"
                           yFract="0.79558406"
                           z3="7.84993"
                           zFract="0.34673176"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.83517"
                           xFract="0.4834334"
                           y3="2.32317"
                           yFract="0.51797276"
                           z3="10.43376"
                           zFract="0.47700113"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.24142"
                           xFract="0.02234948"
                           y3="1.95974"
                           yFract="0.4369426"
                           z3="10.38456"
                           zFract="0.48277264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26424"
                           xFract="0.92713879"
                           y3="4.29714"
                           yFract="0.95808808"
                           z3="8.80119"
                           zFract="0.38683475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02277"
                           xFract="0.12716778"
                           y3="0.63535"
                           yFract="0.1416573"
                           z3="5.36206"
                           zFract="0.24880661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31961"
                           xFract="0.13034249"
                           y3="2.86421"
                           yFract="0.63860276"
                           z3="5.51082"
                           zFract="0.2483561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60455"
                           xFract="0.62487597"
                           y3="0.64818"
                           yFract="0.14451787"
                           z3="5.50326"
                           zFract="0.24799295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89578"
                           xFract="0.62716712"
                           y3="2.87523"
                           yFract="0.64105977"
                           z3="5.71422"
                           zFract="0.25049435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14021"
                           xFract="0.26646408"
                           y3="1.32629"
                           yFract="0.29570892"
                           z3="7.52628"
                           zFract="0.34647037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48048"
                           xFract="0.27841934"
                           y3="3.55169"
                           yFract="0.79188294"
                           z3="7.75204"
                           zFract="0.34953083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72714"
                           xFract="0.7669238"
                           y3="1.32331"
                           yFract="0.2950445"
                           z3="7.73646"
                           zFract="0.34892063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04263"
                           xFract="0.77174829"
                           y3="3.56978"
                           yFract="0.79591627"
                           z3="7.84954"
                           zFract="0.34670459"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.85004"
                           xFract="0.48699567"
                           y3="2.31698"
                           yFract="0.51659264"
                           z3="10.43935"
                           zFract="0.47723213"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.25754"
                           xFract="0.02616675"
                           y3="1.95343"
                           yFract="0.43553573"
                           z3="10.38687"
                           zFract="0.48284558"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26223"
                           xFract="0.92676686"
                           y3="4.29699"
                           yFract="0.95805463"
                           z3="8.80177"
                           zFract="0.38686815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02727"
                           xFract="0.12798556"
                           y3="0.63582"
                           yFract="0.14176209"
                           z3="5.36182"
                           zFract="0.24878153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3225"
                           xFract="0.13062245"
                           y3="2.86672"
                           yFract="0.63916239"
                           z3="5.50626"
                           zFract="0.24812856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6052"
                           xFract="0.62498497"
                           y3="0.64833"
                           yFract="0.14455132"
                           z3="5.50117"
                           zFract="0.24789228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89853"
                           xFract="0.62750997"
                           y3="2.87693"
                           yFract="0.6414388"
                           z3="5.7144"
                           zFract="0.25049206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14222"
                           xFract="0.26651837"
                           y3="1.3293"
                           yFract="0.29638003"
                           z3="7.53167"
                           zFract="0.34671368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48366"
                           xFract="0.27838553"
                           y3="3.55753"
                           yFract="0.79318502"
                           z3="7.75398"
                           zFract="0.34960337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7314"
                           xFract="0.7668711"
                           y3="1.3312"
                           yFract="0.29680365"
                           z3="7.73841"
                           zFract="0.3489871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04282"
                           xFract="0.77181057"
                           y3="3.56955"
                           yFract="0.79586499"
                           z3="7.84796"
                           zFract="0.34662993"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.8700"
                           xFract="0.4918663"
                           y3="2.30787"
                           yFract="0.51456148"
                           z3="10.44541"
                           zFract="0.47747547"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.28619"
                           xFract="0.03282291"
                           y3="1.94337"
                           yFract="0.43329275"
                           z3="10.38652"
                           zFract="0.4827632"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2642"
                           xFract="0.92775744"
                           y3="4.2915"
                           yFract="0.95683059"
                           z3="8.80615"
                           zFract="0.38707815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02871"
                           xFract="0.12824841"
                           y3="0.63596"
                           yFract="0.14179331"
                           z3="5.36175"
                           zFract="0.24877384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32342"
                           xFract="0.13071035"
                           y3="2.86753"
                           yFract="0.63934298"
                           z3="5.5048"
                           zFract="0.24805572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60542"
                           xFract="0.62502195"
                           y3="0.64838"
                           yFract="0.14456246"
                           z3="5.5005"
                           zFract="0.24785997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89941"
                           xFract="0.62762013"
                           y3="2.87747"
                           yFract="0.6415592"
                           z3="5.71446"
                           zFract="0.25049145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14286"
                           xFract="0.26653437"
                           y3="1.33027"
                           yFract="0.2965963"
                           z3="7.53339"
                           zFract="0.34679131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48468"
                           xFract="0.27837503"
                           y3="3.5594"
                           yFract="0.79360195"
                           z3="7.7546"
                           zFract="0.34962654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73276"
                           xFract="0.76685304"
                           y3="1.33373"
                           yFract="0.29736774"
                           z3="7.73904"
                           zFract="0.34900865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04288"
                           xFract="0.77182994"
                           y3="3.56948"
                           yFract="0.79584939"
                           z3="7.84745"
                           zFract="0.34660583"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.87638"
                           xFract="0.49342404"
                           y3="2.30495"
                           yFract="0.51391044"
                           z3="10.44735"
                           zFract="0.47755341"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.29535"
                           xFract="0.03495142"
                           y3="1.94015"
                           yFract="0.43257483"
                           z3="10.38641"
                           zFract="0.48273696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26483"
                           xFract="0.9280736"
                           y3="4.28975"
                           yFract="0.95644041"
                           z3="8.80755"
                           zFract="0.38714527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03159"
                           xFract="0.12877188"
                           y3="0.63626"
                           yFract="0.1418602"
                           z3="5.3616"
                           zFract="0.24875795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32527"
                           xFract="0.1308892"
                           y3="2.86914"
                           yFract="0.63970195"
                           z3="5.50188"
                           zFract="0.24791001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60584"
                           xFract="0.62509204"
                           y3="0.64848"
                           yFract="0.14458476"
                           z3="5.49916"
                           zFract="0.24779541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90117"
                           xFract="0.62784044"
                           y3="2.87855"
                           yFract="0.6418"
                           z3="5.71457"
                           zFract="0.25048975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14415"
                           xFract="0.26656942"
                           y3="1.3322"
                           yFract="0.29702661"
                           z3="7.53684"
                           zFract="0.34694703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48672"
                           xFract="0.27835516"
                           y3="3.56313"
                           yFract="0.79443359"
                           z3="7.75585"
                           zFract="0.34967336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73548"
                           xFract="0.76681914"
                           y3="1.33877"
                           yFract="0.29849146"
                           z3="7.74029"
                           zFract="0.34905133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0430"
                           xFract="0.77186869"
                           y3="3.56934"
                           yFract="0.79581817"
                           z3="7.84644"
                           zFract="0.34655809"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.88915"
                           xFract="0.49654034"
                           y3="2.29912"
                           yFract="0.51261059"
                           z3="10.45123"
                           zFract="0.47770924"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.31367"
                           xFract="0.03920845"
                           y3="1.93371"
                           yFract="0.43113897"
                           z3="10.38618"
                           zFract="0.48268401"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26609"
                           xFract="0.92870702"
                           y3="4.28624"
                           yFract="0.95565782"
                           z3="8.81036"
                           zFract="0.38727998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03369"
                           xFract="0.12911345"
                           y3="0.63684"
                           yFract="0.14198951"
                           z3="5.36089"
                           zFract="0.24871745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32738"
                           xFract="0.13107055"
                           y3="2.87118"
                           yFract="0.64015679"
                           z3="5.49968"
                           zFract="0.24779679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60668"
                           xFract="0.62529775"
                           y3="0.64809"
                           yFract="0.14449781"
                           z3="5.49974"
                           zFract="0.24782099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90218"
                           xFract="0.62801682"
                           y3="2.87872"
                           yFract="0.6418379"
                           z3="5.71423"
                           zFract="0.25047053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14656"
                           xFract="0.26694649"
                           y3="1.3330"
                           yFract="0.29720498"
                           z3="7.53973"
                           zFract="0.347075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48651"
                           xFract="0.27785921"
                           y3="3.56723"
                           yFract="0.79534773"
                           z3="7.75668"
                           zFract="0.34970625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7372"
                           xFract="0.76685846"
                           y3="1.34141"
                           yFract="0.29908007"
                           z3="7.74153"
                           zFract="0.34910042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0449"
                           xFract="0.77202611"
                           y3="3.57123"
                           yFract="0.79623957"
                           z3="7.84588"
                           zFract="0.34652305"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.90718"
                           xFract="0.50071354"
                           y3="2.29293"
                           yFract="0.51123047"
                           z3="10.4540"
                           zFract="0.47779816"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.3293"
                           xFract="0.0430787"
                           y3="1.92607"
                           yFract="0.42943556"
                           z3="10.38507"
                           zFract="0.48259934"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2686"
                           xFract="0.92945328"
                           y3="4.28389"
                           yFract="0.95513386"
                           z3="8.81176"
                           zFract="0.38734267"/>
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                  <bondArray>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0373"
                           xFract="0.12970031"
                           y3="0.63784"
                           yFract="0.14221247"
                           z3="5.35965"
                           zFract="0.2486469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33104"
                           xFract="0.13138609"
                           y3="2.87471"
                           yFract="0.64094383"
                           z3="5.49587"
                           zFract="0.24760069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60814"
                           xFract="0.62565665"
                           y3="0.6474"
                           yFract="0.14434396"
                           z3="5.50076"
                           zFract="0.24786602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90394"
                           xFract="0.62832487"
                           y3="2.87901"
                           yFract="0.64190256"
                           z3="5.71363"
                           zFract="0.25043667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15073"
                           xFract="0.26759718"
                           y3="1.3344"
                           yFract="0.29751712"
                           z3="7.54473"
                           zFract="0.34729638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48614"
                           xFract="0.27700025"
                           y3="3.57432"
                           yFract="0.79692851"
                           z3="7.75813"
                           zFract="0.34976384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74017"
                           xFract="0.76692621"
                           y3="1.34597"
                           yFract="0.30009676"
                           z3="7.74367"
                           zFract="0.34918513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0482"
                           xFract="0.77230203"
                           y3="3.57449"
                           yFract="0.79696641"
                           z3="7.84492"
                           zFract="0.34646282"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.93837"
                           xFract="0.50793295"
                           y3="2.28222"
                           yFract="0.50884257"
                           z3="10.45878"
                           zFract="0.47795142"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.35635"
                           xFract="0.0497765"
                           y3="1.91285"
                           yFract="0.42648803"
                           z3="10.38314"
                           zFract="0.48245236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27293"
                           xFract="0.9307413"
                           y3="4.27983"
                           yFract="0.95422865"
                           z3="8.8142"
                           zFract="0.38745201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04454"
                           xFract="0.130879"
                           y3="0.63983"
                           yFract="0.14265616"
                           z3="5.35717"
                           zFract="0.24850575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33835"
                           xFract="0.13201522"
                           y3="2.88177"
                           yFract="0.64251793"
                           z3="5.48825"
                           zFract="0.24720853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61105"
                           xFract="0.62637028"
                           y3="0.64604"
                           yFract="0.14404074"
                           z3="5.50278"
                           zFract="0.24795514"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90745"
                           xFract="0.62893793"
                           y3="2.8796"
                           yFract="0.6420341"
                           z3="5.71243"
                           zFract="0.25036898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15908"
                           xFract="0.26890273"
                           y3="1.33718"
                           yFract="0.29813695"
                           z3="7.55473"
                           zFract="0.34773914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48542"
                           xFract="0.2752873"
                           y3="3.58849"
                           yFract="0.80008785"
                           z3="7.76101"
                           zFract="0.34987805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74612"
                           xFract="0.76706363"
                           y3="1.35509"
                           yFract="0.30213015"
                           z3="7.74796"
                           zFract="0.349355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0548"
                           xFract="0.77285165"
                           y3="3.58103"
                           yFract="0.79842457"
                           z3="7.84301"
                           zFract="0.3463428"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.00076"
                           xFract="0.52237371"
                           y3="2.2608"
                           yFract="0.50406678"
                           z3="10.46836"
                           zFract="0.47825886"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.41043"
                           xFract="0.06316711"
                           y3="1.88642"
                           yFract="0.42059521"
                           z3="10.37928"
                           zFract="0.48215846"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28161"
                           xFract="0.93332234"
                           y3="4.2717"
                           yFract="0.95241599"
                           z3="8.81907"
                           zFract="0.38767016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04173"
                           xFract="0.13042126"
                           y3="0.63906"
                           yFract="0.14248448"
                           z3="5.35813"
                           zFract="0.24856041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33551"
                           xFract="0.13177048"
                           y3="2.87903"
                           yFract="0.64190702"
                           z3="5.49121"
                           zFract="0.24736086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60992"
                           xFract="0.62609295"
                           y3="0.64657"
                           yFract="0.14415891"
                           z3="5.50199"
                           zFract="0.24792026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90609"
                           xFract="0.62870055"
                           y3="2.87937"
                           yFract="0.64198282"
                           z3="5.7129"
                           zFract="0.25039545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15584"
                           xFract="0.26839629"
                           y3="1.3361"
                           yFract="0.29789615"
                           z3="7.55084"
                           zFract="0.34756688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4857"
                           xFract="0.27595338"
                           y3="3.58298"
                           yFract="0.79885934"
                           z3="7.75989"
                           zFract="0.34983363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74381"
                           xFract="0.7670102"
                           y3="1.35155"
                           yFract="0.30134088"
                           z3="7.7463"
                           zFract="0.34928931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05224"
                           xFract="0.77263883"
                           y3="3.57849"
                           yFract="0.79785825"
                           z3="7.84375"
                           zFract="0.34638932"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="3.97652"
                           xFract="0.51676337"
                           y3="2.26912"
                           yFract="0.5059218"
                           z3="10.46464"
                           zFract="0.47813951"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.38942"
                           xFract="0.05796465"
                           y3="1.89669"
                           yFract="0.42288501"
                           z3="10.38078"
                           zFract="0.48227266"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27824"
                           xFract="0.93231986"
                           y3="4.27486"
                           yFract="0.95312054"
                           z3="8.81717"
                           zFract="0.38758502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04344"
                           xFract="0.1303487"
                           y3="0.64269"
                           yFract="0.14329382"
                           z3="5.35915"
                           zFract="0.24859751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33772"
                           xFract="0.13222328"
                           y3="2.8788"
                           yFract="0.64185574"
                           z3="5.49427"
                           zFract="0.24749915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61225"
                           xFract="0.62635571"
                           y3="0.64826"
                           yFract="0.14453571"
                           z3="5.50579"
                           zFract="0.24808989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90676"
                           xFract="0.62898556"
                           y3="2.87797"
                           yFract="0.64167068"
                           z3="5.71364"
                           zFract="0.25043074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15994"
                           xFract="0.26888463"
                           y3="1.33884"
                           yFract="0.29850706"
                           z3="7.5516"
                           zFract="0.3475863"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48709"
                           xFract="0.27598111"
                           y3="3.58515"
                           yFract="0.79934316"
                           z3="7.75589"
                           zFract="0.3496374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74459"
                           xFract="0.76728983"
                           y3="1.35039"
                           yFract="0.30108225"
                           z3="7.74863"
                           zFract="0.34939886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05668"
                           xFract="0.77299188"
                           y3="3.58304"
                           yFract="0.79887272"
                           z3="7.84259"
                           zFract="0.34631421"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.00621"
                           xFract="0.52366169"
                           y3="2.25869"
                           yFract="0.50359634"
                           z3="10.46797"
                           zFract="0.47822827"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.41496"
                           xFract="0.06456599"
                           y3="1.88171"
                           yFract="0.41954507"
                           z3="10.37783"
                           zFract="0.48208489"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28198"
                           xFract="0.93278191"
                           y3="4.27721"
                           yFract="0.9536445"
                           z3="8.81752"
                           zFract="0.3875868"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04687"
                           xFract="0.13020106"
                           y3="0.64999"
                           yFract="0.14492143"
                           z3="5.36119"
                           zFract="0.2486716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34215"
                           xFract="0.13313082"
                           y3="2.87834"
                           yFract="0.64175317"
                           z3="5.5004"
                           zFract="0.24777616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61693"
                           xFract="0.62688399"
                           y3="0.65165"
                           yFract="0.14529154"
                           z3="5.51341"
                           zFract="0.24843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9081"
                           xFract="0.62955671"
                           y3="2.87516"
                           yFract="0.64104416"
                           z3="5.71514"
                           zFract="0.25050229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16818"
                           xFract="0.26986793"
                           y3="1.34433"
                           yFract="0.29973111"
                           z3="7.55312"
                           zFract="0.34762503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48987"
                           xFract="0.27603655"
                           y3="3.58949"
                           yFract="0.80031081"
                           z3="7.74785"
                           zFract="0.34924305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74616"
                           xFract="0.76785324"
                           y3="1.34805"
                           yFract="0.30056052"
                           z3="7.75332"
                           zFract="0.34961937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0656"
                           xFract="0.77370126"
                           y3="3.59218"
                           yFract="0.80091057"
                           z3="7.84026"
                           zFract="0.34616335"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.06575"
                           xFract="0.53749593"
                           y3="2.23777"
                           yFract="0.49893202"
                           z3="10.47465"
                           zFract="0.47840636"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.4662"
                           xFract="0.07780959"
                           y3="1.85166"
                           yFract="0.41284514"
                           z3="10.37191"
                           zFract="0.48170809"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2895"
                           xFract="0.93371043"
                           y3="4.28194"
                           yFract="0.95469909"
                           z3="8.81821"
                           zFract="0.38758974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05374"
                           xFract="0.12990883"
                           y3="0.66458"
                           yFract="0.14817441"
                           z3="5.36526"
                           zFract="0.24881931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35102"
                           xFract="0.13494782"
                           y3="2.87742"
                           yFract="0.64154805"
                           z3="5.51266"
                           zFract="0.24833016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62628"
                           xFract="0.62793862"
                           y3="0.65843"
                           yFract="0.14680321"
                           z3="5.52864"
                           zFract="0.24910979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91078"
                           xFract="0.63069789"
                           y3="2.86955"
                           yFract="0.63979336"
                           z3="5.71814"
                           zFract="0.25064538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18466"
                           xFract="0.27183453"
                           y3="1.35531"
                           yFract="0.30217921"
                           z3="7.55615"
                           zFract="0.347702"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49544"
                           xFract="0.27615048"
                           y3="3.59816"
                           yFract="0.80224386"
                           z3="7.73178"
                           zFract="0.3484548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74931"
                           xFract="0.76898089"
                           y3="1.34338"
                           yFract="0.2995193"
                           z3="7.76269"
                           zFract="0.35005987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08343"
                           xFract="0.77511921"
                           y3="3.61045"
                           yFract="0.80498404"
                           z3="7.8356"
                           zFract="0.34586167"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.18484"
                           xFract="0.56516744"
                           y3="2.19592"
                           yFract="0.48960117"
                           z3="10.48801"
                           zFract="0.47876254"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.56867"
                           xFract="0.10429375"
                           y3="1.79157"
                           yFract="0.39944751"
                           z3="10.36007"
                           zFract="0.48095452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30452"
                           xFract="0.93556358"
                           y3="4.2914"
                           yFract="0.95680829"
                           z3="8.81959"
                           zFract="0.38759566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05008"
                           xFract="0.13006531"
                           y3="0.6568"
                           yFract="0.14643978"
                           z3="5.36309"
                           zFract="0.24874055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3463"
                           xFract="0.13398089"
                           y3="2.87791"
                           yFract="0.6416573"
                           z3="5.50612"
                           zFract="0.2480346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6213"
                           xFract="0.62737677"
                           y3="0.65482"
                           yFract="0.14599832"
                           z3="5.52052"
                           zFract="0.24874733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90935"
                           xFract="0.63008935"
                           y3="2.87254"
                           yFract="0.64046001"
                           z3="5.71654"
                           zFract="0.25056907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17588"
                           xFract="0.27078681"
                           y3="1.34946"
                           yFract="0.30087489"
                           z3="7.55453"
                           zFract="0.34766072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49248"
                           xFract="0.27609134"
                           y3="3.59354"
                           yFract="0.80121379"
                           z3="7.74035"
                           zFract="0.34887513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74763"
                           xFract="0.76837955"
                           y3="1.34587"
                           yFract="0.30007447"
                           z3="7.75769"
                           zFract="0.34982481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07393"
                           xFract="0.77436433"
                           y3="3.60071"
                           yFract="0.80281241"
                           z3="7.83808"
                           zFract="0.34602228"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.12137"
                           xFract="0.55042015"
                           y3="2.21822"
                           yFract="0.49457317"
                           z3="10.48089"
                           zFract="0.47857274"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.51405"
                           xFract="0.09017679"
                           y3="1.8236"
                           yFract="0.4065889"
                           z3="10.36638"
                           zFract="0.48135615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29651"
                           xFract="0.93457477"
                           y3="4.28636"
                           yFract="0.95568457"
                           z3="8.81885"
                           zFract="0.3875923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05115"
                           xFract="0.13007337"
                           y3="0.65859"
                           yFract="0.14683888"
                           z3="5.36376"
                           zFract="0.24876606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34713"
                           xFract="0.13415912"
                           y3="2.87775"
                           yFract="0.64162163"
                           z3="5.50781"
                           zFract="0.24811215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62258"
                           xFract="0.62752206"
                           y3="0.65574"
                           yFract="0.14620345"
                           z3="5.52142"
                           zFract="0.24878454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91047"
                           xFract="0.63028367"
                           y3="2.87274"
                           yFract="0.6405046"
                           z3="5.71746"
                           zFract="0.25060888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17735"
                           xFract="0.27084888"
                           y3="1.35146"
                           yFract="0.30132081"
                           z3="7.55523"
                           zFract="0.34768614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49546"
                           xFract="0.27663858"
                           y3="3.5938"
                           yFract="0.80127176"
                           z3="7.73662"
                           zFract="0.34869023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74902"
                           xFract="0.76852166"
                           y3="1.34701"
                           yFract="0.30032864"
                           z3="7.75952"
                           zFract="0.34990518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07518"
                           xFract="0.7744705"
                           y3="3.60193"
                           yFract="0.80308442"
                           z3="7.83734"
                           zFract="0.34598175"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.13989"
                           xFract="0.55484468"
                           y3="2.21062"
                           yFract="0.49287867"
                           z3="10.48304"
                           zFract="0.47863336"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.5356"
                           xFract="0.09554251"
                           y3="1.8128"
                           yFract="0.40418094"
                           z3="10.36385"
                           zFract="0.48119271"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29926"
                           xFract="0.93488541"
                           y3="4.28835"
                           yFract="0.95612826"
                           z3="8.81958"
                           zFract="0.38761547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05285"
                           xFract="0.13008662"
                           y3="0.66143"
                           yFract="0.14747209"
                           z3="5.36482"
                           zFract="0.24880639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34846"
                           xFract="0.13444291"
                           y3="2.87751"
                           yFract="0.64156812"
                           z3="5.5105"
                           zFract="0.24823555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62463"
                           xFract="0.62775401"
                           y3="0.65722"
                           yFract="0.14653343"
                           z3="5.52286"
                           zFract="0.24884404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91226"
                           xFract="0.63059419"
                           y3="2.87306"
                           yFract="0.64057595"
                           z3="5.71893"
                           zFract="0.25067249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1797"
                           xFract="0.27094892"
                           y3="1.35465"
                           yFract="0.30203205"
                           z3="7.55636"
                           zFract="0.34772731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50022"
                           xFract="0.27751107"
                           y3="3.59423"
                           yFract="0.80136763"
                           z3="7.73067"
                           zFract="0.34839524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75124"
                           xFract="0.76874872"
                           y3="1.34883"
                           yFract="0.30073443"
                           z3="7.76245"
                           zFract="0.35003388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07718"
                           xFract="0.77464059"
                           y3="3.60388"
                           yFract="0.80351919"
                           z3="7.83617"
                           zFract="0.34591755"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.16946"
                           xFract="0.56190861"
                           y3="2.19849"
                           yFract="0.49017418"
                           z3="10.48648"
                           zFract="0.47873049"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.5700"
                           xFract="0.10410552"
                           y3="1.79558"
                           yFract="0.40034157"
                           z3="10.35982"
                           zFract="0.4809322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30366"
                           xFract="0.93538399"
                           y3="4.29152"
                           yFract="0.95683505"
                           z3="8.82074"
                           zFract="0.38765217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05626"
                           xFract="0.13011393"
                           y3="0.66712"
                           yFract="0.14874072"
                           z3="5.36695"
                           zFract="0.24888748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35113"
                           xFract="0.13501463"
                           y3="2.87701"
                           yFract="0.64145664"
                           z3="5.51587"
                           zFract="0.24848187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62874"
                           xFract="0.62821874"
                           y3="0.66019"
                           yFract="0.14719562"
                           z3="5.52573"
                           zFract="0.24896254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91584"
                           xFract="0.63121634"
                           y3="2.87369"
                           yFract="0.64071641"
                           z3="5.72188"
                           zFract="0.2508002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18441"
                           xFract="0.27114981"
                           y3="1.36104"
                           yFract="0.30345676"
                           z3="7.5586"
                           zFract="0.34780867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50973"
                           xFract="0.27925634"
                           y3="3.59507"
                           yFract="0.80155492"
                           z3="7.71876"
                           zFract="0.34780484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75568"
                           xFract="0.76920284"
                           y3="1.35247"
                           yFract="0.301546"
                           z3="7.7683"
                           zFract="0.35029082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08118"
                           xFract="0.77498187"
                           y3="3.60777"
                           yFract="0.8043865"
                           z3="7.83381"
                           zFract="0.34578824"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.2286"
                           xFract="0.57603757"
                           y3="2.17422"
                           yFract="0.48476295"
                           z3="10.49335"
                           zFract="0.47892429"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.63879"
                           xFract="0.12123183"
                           y3="1.76112"
                           yFract="0.39265839"
                           z3="10.35176"
                           zFract="0.48041123"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31244"
                           xFract="0.93637617"
                           y3="4.29787"
                           yFract="0.95825084"
                           z3="8.82307"
                           zFract="0.38772609"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06308"
                           xFract="0.13016743"
                           y3="0.67851"
                           yFract="0.15128023"
                           z3="5.3712"
                           zFract="0.24904916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35645"
                           xFract="0.1361542"
                           y3="2.87601"
                           yFract="0.64123368"
                           z3="5.52663"
                           zFract="0.24897552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63695"
                           xFract="0.62914848"
                           y3="0.66611"
                           yFract="0.14851554"
                           z3="5.53147"
                           zFract="0.2491996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92299"
                           xFract="0.63245648"
                           y3="2.87497"
                           yFract="0.6410018"
                           z3="5.72776"
                           zFract="0.25105467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19381"
                           xFract="0.27154884"
                           y3="1.37381"
                           yFract="0.30630396"
                           z3="7.56308"
                           zFract="0.34797144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52877"
                           xFract="0.28274963"
                           y3="3.59676"
                           yFract="0.80193172"
                           z3="7.69496"
                           zFract="0.34662492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76455"
                           xFract="0.77010802"
                           y3="1.35976"
                           yFract="0.30317138"
                           z3="7.7800"
                           zFract="0.3508047"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08918"
                           xFract="0.77566333"
                           y3="3.61556"
                           yFract="0.80612336"
                           z3="7.8291"
                           zFract="0.34553007"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.34688"
                           xFract="0.60429549"
                           y3="2.12568"
                           yFract="0.4739405"
                           z3="10.50709"
                           zFract="0.4793119"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.77637"
                           xFract="0.15548334"
                           y3="1.69221"
                           yFract="0.37729425"
                           z3="10.33563"
                           zFract="0.47936881"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33001"
                           xFract="0.93836247"
                           y3="4.31057"
                           yFract="0.96108242"
                           z3="8.82772"
                           zFract="0.38787342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05998"
                           xFract="0.13014452"
                           y3="0.67332"
                           yFract="0.15012307"
                           z3="5.36926"
                           zFract="0.24897531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35403"
                           xFract="0.13563525"
                           y3="2.87647"
                           yFract="0.64133624"
                           z3="5.52173"
                           zFract="0.2487507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63321"
                           xFract="0.6287253"
                           y3="0.66341"
                           yFract="0.14791355"
                           z3="5.52885"
                           zFract="0.24909137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91973"
                           xFract="0.63189065"
                           y3="2.87439"
                           yFract="0.64087249"
                           z3="5.72508"
                           zFract="0.25093869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18953"
                           xFract="0.27136777"
                           y3="1.36799"
                           yFract="0.30500633"
                           z3="7.56103"
                           zFract="0.34789686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5201"
                           xFract="0.28115898"
                           y3="3.59599"
                           yFract="0.80176004"
                           z3="7.7058"
                           zFract="0.34716232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76051"
                           xFract="0.7696957"
                           y3="1.35644"
                           yFract="0.30243115"
                           z3="7.77467"
                           zFract="0.35057059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08553"
                           xFract="0.77535195"
                           y3="3.61201"
                           yFract="0.80533185"
                           z3="7.83124"
                           zFract="0.34564743"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.2930"
                           xFract="0.59142333"
                           y3="2.14779"
                           yFract="0.47887013"
                           z3="10.50083"
                           zFract="0.47913528"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.7137"
                           xFract="0.13988116"
                           y3="1.7236"
                           yFract="0.38429295"
                           z3="10.34298"
                           zFract="0.47984377"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3220"
                           xFract="0.93745696"
                           y3="4.30478"
                           yFract="0.95979149"
                           z3="8.8256"
                           zFract="0.38780625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06181"
                           xFract="0.13057606"
                           y3="0.67262"
                           yFract="0.149967"
                           z3="5.36804"
                           zFract="0.24891367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35433"
                           xFract="0.13543226"
                           y3="2.87882"
                           yFract="0.6418602"
                           z3="5.51742"
                           zFract="0.2485427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63476"
                           xFract="0.62899164"
                           y3="0.66371"
                           yFract="0.14798043"
                           z3="5.52433"
                           zFract="0.24887328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92454"
                           xFract="0.63233522"
                           y3="2.87876"
                           yFract="0.64184682"
                           z3="5.72342"
                           zFract="0.25083924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18909"
                           xFract="0.27112389"
                           y3="1.36942"
                           yFract="0.30532516"
                           z3="7.5662"
                           zFract="0.3481395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52436"
                           xFract="0.28167714"
                           y3="3.59874"
                           yFract="0.80237318"
                           z3="7.70173"
                           zFract="0.34695354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7669"
                           xFract="0.77023471"
                           y3="1.36271"
                           yFract="0.30382911"
                           z3="7.77854"
                           zFract="0.35072415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08693"
                           xFract="0.775737"
                           y3="3.61098"
                           yFract="0.8051022"
                           z3="7.83484"
                           zFract="0.34581485"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.33259"
                           xFract="0.60098306"
                           y3="2.13063"
                           yFract="0.47504415"
                           z3="10.50522"
                           zFract="0.47925669"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.75693"
                           xFract="0.15054998"
                           y3="1.70279"
                           yFract="0.37965316"
                           z3="10.33521"
                           zFract="0.47938743"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32858"
                           xFract="0.93879015"
                           y3="4.30423"
                           yFract="0.95966886"
                           z3="8.82456"
                           zFract="0.38773915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06732"
                           xFract="0.13187564"
                           y3="0.67051"
                           yFract="0.14949656"
                           z3="5.36436"
                           zFract="0.24872779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35524"
                           xFract="0.1348252"
                           y3="2.88587"
                           yFract="0.64343206"
                           z3="5.50449"
                           zFract="0.24791865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6394"
                           xFract="0.62978873"
                           y3="0.66461"
                           yFract="0.1481811"
                           z3="5.51074"
                           zFract="0.24821763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93894"
                           xFract="0.63366091"
                           y3="2.89189"
                           yFract="0.64477428"
                           z3="5.71846"
                           zFract="0.2505419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18779"
                           xFract="0.2703961"
                           y3="1.37371"
                           yFract="0.30628166"
                           z3="7.5817"
                           zFract="0.34886691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53713"
                           xFract="0.2832308"
                           y3="3.60698"
                           yFract="0.80421037"
                           z3="7.68953"
                           zFract="0.3463277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78607"
                           xFract="0.77185175"
                           y3="1.38152"
                           yFract="0.30802297"
                           z3="7.79014"
                           zFract="0.35118436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09113"
                           xFract="0.77689439"
                           y3="3.60787"
                           yFract="0.8044088"
                           z3="7.84562"
                           zFract="0.3463162"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.45135"
                           xFract="0.6296603"
                           y3="2.07915"
                           yFract="0.46356619"
                           z3="10.5184"
                           zFract="0.47962142"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.88663"
                           xFract="0.18255838"
                           y3="1.64036"
                           yFract="0.3657338"
                           z3="10.31192"
                           zFract="0.47801933"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34833"
                           xFract="0.94279498"
                           y3="4.30255"
                           yFract="0.95929429"
                           z3="8.82143"
                           zFract="0.38753738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06838"
                           xFract="0.13216609"
                           y3="0.66974"
                           yFract="0.14932488"
                           z3="5.36203"
                           zFract="0.24861616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35622"
                           xFract="0.13501577"
                           y3="2.88586"
                           yFract="0.64342983"
                           z3="5.49903"
                           zFract="0.24765841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6403"
                           xFract="0.62957623"
                           y3="0.66809"
                           yFract="0.148957"
                           z3="5.51145"
                           zFract="0.2482427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94276"
                           xFract="0.63417175"
                           y3="2.89394"
                           yFract="0.64523134"
                           z3="5.7138"
                           zFract="0.25030774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19439"
                           xFract="0.27190975"
                           y3="1.37157"
                           yFract="0.30580453"
                           z3="7.58576"
                           zFract="0.34904286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5326"
                           xFract="0.28187301"
                           y3="3.61132"
                           yFract="0.80517801"
                           z3="7.68895"
                           zFract="0.34630618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79076"
                           xFract="0.77249524"
                           y3="1.38389"
                           yFract="0.30855139"
                           z3="7.78916"
                           zFract="0.35112066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09739"
                           xFract="0.77759819"
                           y3="3.61243"
                           yFract="0.8054255"
                           z3="7.8518"
                           zFract="0.34658191"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.5041"
                           xFract="0.64241728"
                           y3="2.05611"
                           yFract="0.45842921"
                           z3="10.52443"
                           zFract="0.479792"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.92689"
                           xFract="0.19250197"
                           y3="1.62091"
                           yFract="0.36139724"
                           z3="10.30044"
                           zFract="0.47739436"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3549"
                           xFract="0.94475596"
                           y3="4.29633"
                           yFract="0.95790748"
                           z3="8.81342"
                           zFract="0.38715115"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0688"
                           xFract="0.13228172"
                           y3="0.66943"
                           yFract="0.14925576"
                           z3="5.36109"
                           zFract="0.24857114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35661"
                           xFract="0.13509228"
                           y3="2.88585"
                           yFract="0.6434276"
                           z3="5.49685"
                           zFract="0.24755451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64066"
                           xFract="0.62949145"
                           y3="0.66948"
                           yFract="0.14926691"
                           z3="5.51173"
                           zFract="0.24825254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94428"
                           xFract="0.63437343"
                           y3="2.89477"
                           yFract="0.6454164"
                           z3="5.71194"
                           zFract="0.25021427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19703"
                           xFract="0.27251565"
                           y3="1.37071"
                           yFract="0.30561278"
                           z3="7.58739"
                           zFract="0.34911354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53078"
                           xFract="0.28132791"
                           y3="3.61306"
                           yFract="0.80556596"
                           z3="7.68872"
                           zFract="0.34629768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79264"
                           xFract="0.77275319"
                           y3="1.38484"
                           yFract="0.3087632"
                           z3="7.78876"
                           zFract="0.35109479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0999"
                           xFract="0.77788131"
                           y3="3.61425"
                           yFract="0.80583128"
                           z3="7.85427"
                           zFract="0.34668808"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.52521"
                           xFract="0.64752134"
                           y3="2.0469"
                           yFract="0.45637575"
                           z3="10.52684"
                           zFract="0.4798601"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.9430"
                           xFract="0.19648056"
                           y3="1.61313"
                           yFract="0.35966262"
                           z3="10.29585"
                           zFract="0.47714446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35753"
                           xFract="0.94554096"
                           y3="4.29384"
                           yFract="0.95735231"
                           z3="8.81021"
                           zFract="0.38699637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0688"
                           xFract="0.13216732"
                           y3="0.67046"
                           yFract="0.14948541"
                           z3="5.36105"
                           zFract="0.24856753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35692"
                           xFract="0.13544764"
                           y3="2.88319"
                           yFract="0.64283453"
                           z3="5.49946"
                           zFract="0.24768112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64036"
                           xFract="0.62914025"
                           y3="0.67212"
                           yFract="0.14985552"
                           z3="5.51861"
                           zFract="0.24857338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9426"
                           xFract="0.63428853"
                           y3="2.89261"
                           yFract="0.64493481"
                           z3="5.71407"
                           zFract="0.25032315"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20547"
                           xFract="0.27442833"
                           y3="1.36818"
                           yFract="0.30504869"
                           z3="7.58436"
                           zFract="0.34895055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53028"
                           xFract="0.28156776"
                           y3="3.61003"
                           yFract="0.80489039"
                           z3="7.68704"
                           zFract="0.34622497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79221"
                           xFract="0.77271227"
                           y3="1.38446"
                           yFract="0.30867847"
                           z3="7.78223"
                           zFract="0.35078878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09871"
                           xFract="0.77746355"
                           y3="3.61594"
                           yFract="0.80620808"
                           z3="7.85086"
                           zFract="0.34652791"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.53684"
                           xFract="0.65086484"
                           y3="2.03704"
                           yFract="0.45417737"
                           z3="10.52991"
                           zFract="0.47998776"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.95563"
                           xFract="0.1991511"
                           y3="1.61107"
                           yFract="0.35920332"
                           z3="10.29141"
                           zFract="0.47690211"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35686"
                           xFract="0.94578016"
                           y3="4.29052"
                           yFract="0.95661209"
                           z3="8.80716"
                           zFract="0.38686004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06881"
                           xFract="0.13209596"
                           y3="0.67112"
                           yFract="0.14963256"
                           z3="5.36102"
                           zFract="0.24856499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35712"
                           xFract="0.13567733"
                           y3="2.88147"
                           yFract="0.64245104"
                           z3="5.50115"
                           zFract="0.2477631"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64016"
                           xFract="0.62891167"
                           y3="0.67383"
                           yFract="0.15023678"
                           z3="5.52306"
                           zFract="0.24878092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94151"
                           xFract="0.63423329"
                           y3="2.89121"
                           yFract="0.64462266"
                           z3="5.71545"
                           zFract="0.2503937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21093"
                           xFract="0.27566605"
                           y3="1.36654"
                           yFract="0.30468304"
                           z3="7.5824"
                           zFract="0.34884512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52995"
                           xFract="0.28172164"
                           y3="3.60807"
                           yFract="0.80445339"
                           z3="7.68595"
                           zFract="0.34617781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79194"
                           xFract="0.77268783"
                           y3="1.38421"
                           yFract="0.30862273"
                           z3="7.7780"
                           zFract="0.35059053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09794"
                           xFract="0.77719252"
                           y3="3.61704"
                           yFract="0.80645334"
                           z3="7.84864"
                           zFract="0.34642363"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.54438"
                           xFract="0.65303222"
                           y3="2.03065"
                           yFract="0.45275266"
                           z3="10.5319"
                           zFract="0.4800705"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.96381"
                           xFract="0.20088135"
                           y3="1.60973"
                           yFract="0.35890456"
                           z3="10.28853"
                           zFract="0.47674495"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35643"
                           xFract="0.94593692"
                           y3="4.28836"
                           yFract="0.95613049"
                           z3="8.80518"
                           zFract="0.38677153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
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                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
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                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06881"
                           xFract="0.13194824"
                           y3="0.67245"
                           yFract="0.1499291"
                           z3="5.36097"
                           zFract="0.24856041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35752"
                           xFract="0.13613783"
                           y3="2.87802"
                           yFract="0.64168183"
                           z3="5.50454"
                           zFract="0.24792754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63977"
                           xFract="0.62845644"
                           y3="0.67725"
                           yFract="0.1509993"
                           z3="5.53197"
                           zFract="0.24919644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93933"
                           xFract="0.63412169"
                           y3="2.88842"
                           yFract="0.64400061"
                           z3="5.71822"
                           zFract="0.25053526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22187"
                           xFract="0.27814536"
                           y3="1.36326"
                           yFract="0.30395173"
                           z3="7.57848"
                           zFract="0.3486342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52929"
                           xFract="0.28202941"
                           y3="3.60415"
                           yFract="0.80357939"
                           z3="7.68378"
                           zFract="0.34608394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79139"
                           xFract="0.77263703"
                           y3="1.38371"
                           yFract="0.30851125"
                           z3="7.76953"
                           zFract="0.3501936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09641"
                           xFract="0.7766535"
                           y3="3.61923"
                           yFract="0.80694162"
                           z3="7.84422"
                           zFract="0.34621598"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.55947"
                           xFract="0.65736893"
                           y3="2.01787"
                           yFract="0.44990324"
                           z3="10.53589"
                           zFract="0.48023643"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.98018"
                           xFract="0.20434268"
                           y3="1.60706"
                           yFract="0.35830925"
                           z3="10.28278"
                           zFract="0.47643106"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35557"
                           xFract="0.94624822"
                           y3="4.28406"
                           yFract="0.95517177"
                           z3="8.80122"
                           zFract="0.38659448"/>
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                  <bondArray>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06881"
                           xFract="0.13206486"
                           y3="0.6714"
                           yFract="0.14969499"
                           z3="5.36101"
                           zFract="0.24856405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3572"
                           xFract="0.13577387"
                           y3="2.88074"
                           yFract="0.64228828"
                           z3="5.50186"
                           zFract="0.24779756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64008"
                           xFract="0.62881624"
                           y3="0.67455"
                           yFract="0.15039731"
                           z3="5.52493"
                           zFract="0.24886812"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94105"
                           xFract="0.63420988"
                           y3="2.89062"
                           yFract="0.64449112"
                           z3="5.71603"
                           zFract="0.25042336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21323"
                           xFract="0.27618734"
                           y3="1.36585"
                           yFract="0.3045292"
                           z3="7.58158"
                           zFract="0.34880097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52981"
                           xFract="0.28178676"
                           y3="3.60724"
                           yFract="0.80426834"
                           z3="7.68549"
                           zFract="0.34615791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79182"
                           xFract="0.77267574"
                           y3="1.38411"
                           yFract="0.30860044"
                           z3="7.77622"
                           zFract="0.35050712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09762"
                           xFract="0.77707957"
                           y3="3.6175"
                           yFract="0.8065559"
                           z3="7.84771"
                           zFract="0.34637993"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.54756"
                           xFract="0.65394577"
                           y3="2.02796"
                           yFract="0.4521529"
                           z3="10.53274"
                           zFract="0.48010542"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.96725"
                           xFract="0.2016086"
                           y3="1.60917"
                           yFract="0.3587797"
                           z3="10.28732"
                           zFract="0.47667891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35625"
                           xFract="0.94600208"
                           y3="4.28746"
                           yFract="0.95592983"
                           z3="8.80435"
                           zFract="0.38673442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06862"
                           xFract="0.1321403"
                           y3="0.67039"
                           yFract="0.1494698"
                           z3="5.3604"
                           zFract="0.24853752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35529"
                           xFract="0.13538351"
                           y3="2.88093"
                           yFract="0.64233064"
                           z3="5.50268"
                           zFract="0.24784142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63986"
                           xFract="0.62892808"
                           y3="0.67316"
                           yFract="0.1500874"
                           z3="5.5245"
                           zFract="0.2488508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93966"
                           xFract="0.63387341"
                           y3="2.89123"
                           yFract="0.64462712"
                           z3="5.71504"
                           zFract="0.25037967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21521"
                           xFract="0.27679337"
                           y3="1.36384"
                           yFract="0.30408105"
                           z3="7.57969"
                           zFract="0.3487095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52997"
                           xFract="0.28206647"
                           y3="3.6050"
                           yFract="0.80376891"
                           z3="7.68447"
                           zFract="0.34611309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79667"
                           xFract="0.77407429"
                           y3="1.37996"
                           yFract="0.30767516"
                           z3="7.77186"
                           zFract="0.35029448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0956"
                           xFract="0.77721103"
                           y3="3.6128"
                           yFract="0.80550799"
                           z3="7.84374"
                           zFract="0.34620643"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.55676"
                           xFract="0.65671285"
                           y3="2.01906"
                           yFract="0.45016856"
                           z3="10.53613"
                           zFract="0.48025358"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.97519"
                           xFract="0.20307922"
                           y3="1.60975"
                           yFract="0.35890901"
                           z3="10.28503"
                           zFract="0.47654706"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35355"
                           xFract="0.94566556"
                           y3="4.28579"
                           yFract="0.95555749"
                           z3="8.80109"
                           zFract="0.38659129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06838"
                           xFract="0.13223717"
                           y3="0.6691"
                           yFract="0.14918218"
                           z3="5.3596"
                           zFract="0.24850265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35283"
                           xFract="0.13488238"
                           y3="2.88116"
                           yFract="0.64238192"
                           z3="5.50372"
                           zFract="0.24789717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63957"
                           xFract="0.62907082"
                           y3="0.67137"
                           yFract="0.1496883"
                           z3="5.52393"
                           zFract="0.24882775"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93786"
                           xFract="0.6334399"
                           y3="2.8920"
                           yFract="0.6447988"
                           z3="5.71376"
                           zFract="0.25032323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21775"
                           xFract="0.27757208"
                           y3="1.36125"
                           yFract="0.30350359"
                           z3="7.57725"
                           zFract="0.34859145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53017"
                           xFract="0.28242611"
                           y3="3.60211"
                           yFract="0.80312455"
                           z3="7.68315"
                           zFract="0.34605511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8029"
                           xFract="0.77587181"
                           y3="1.37462"
                           yFract="0.30648455"
                           z3="7.76624"
                           zFract="0.35002044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09299"
                           xFract="0.77737948"
                           y3="3.60674"
                           yFract="0.80415686"
                           z3="7.83862"
                           zFract="0.34598267"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.56861"
                           xFract="0.66027657"
                           y3="2.0076"
                           yFract="0.44761344"
                           z3="10.54049"
                           zFract="0.48044409"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.98541"
                           xFract="0.20497063"
                           y3="1.61051"
                           yFract="0.35907846"
                           z3="10.28208"
                           zFract="0.47637721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35008"
                           xFract="0.94523238"
                           y3="4.28365"
                           yFract="0.95508035"
                           z3="8.79689"
                           zFract="0.38640685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06791"
                           xFract="0.13243396"
                           y3="0.66651"
                           yFract="0.14860472"
                           z3="5.35801"
                           zFract="0.24843336"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13387707"
                           y3="2.88163"
                           yFract="0.64248671"
                           z3="5.50581"
                           zFract="0.24800915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63899"
                           xFract="0.62935518"
                           y3="0.6678"
                           yFract="0.14889234"
                           z3="5.52281"
                           zFract="0.24878258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93427"
                           xFract="0.63257259"
                           y3="2.89356"
                           yFract="0.64514662"
                           z3="5.71119"
                           zFract="0.25020981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22284"
                           xFract="0.27913142"
                           y3="1.35607"
                           yFract="0.30234866"
                           z3="7.57238"
                           zFract="0.3483558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53058"
                           xFract="0.2831462"
                           y3="3.59634"
                           yFract="0.80183808"
                           z3="7.68052"
                           zFract="0.34593956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81538"
                           xFract="0.77946959"
                           y3="1.36395"
                           yFract="0.30410558"
                           z3="7.7550"
                           zFract="0.34947229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08778"
                           xFract="0.77771609"
                           y3="3.59464"
                           yFract="0.80145905"
                           z3="7.82838"
                           zFract="0.3455351"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.59231"
                           xFract="0.66740513"
                           y3="1.98467"
                           yFract="0.44250098"
                           z3="10.54922"
                           zFract="0.48082562"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.00586"
                           xFract="0.20875762"
                           y3="1.61201"
                           yFract="0.3594129"
                           z3="10.27619"
                           zFract="0.47603798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34314"
                           xFract="0.94436603"
                           y3="4.27937"
                           yFract="0.95412609"
                           z3="8.78849"
                           zFract="0.38603797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06817"
                           xFract="0.13232651"
                           y3="0.66793"
                           yFract="0.14892132"
                           z3="5.35888"
                           zFract="0.24847126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35059"
                           xFract="0.13442489"
                           y3="2.88138"
                           yFract="0.64243097"
                           z3="5.50467"
                           zFract="0.24794806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63931"
                           xFract="0.62919936"
                           y3="0.66976"
                           yFract="0.14932934"
                           z3="5.52342"
                           zFract="0.24880714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93623"
                           xFract="0.63304591"
                           y3="2.89271"
                           yFract="0.6449571"
                           z3="5.71259"
                           zFract="0.25027158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22006"
                           xFract="0.27827966"
                           y3="1.3589"
                           yFract="0.30297963"
                           z3="7.57505"
                           zFract="0.34848498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53036"
                           xFract="0.28275271"
                           y3="3.5995"
                           yFract="0.80254263"
                           z3="7.68196"
                           zFract="0.34600281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80855"
                           xFract="0.77750055"
                           y3="1.36979"
                           yFract="0.30540766"
                           z3="7.76115"
                           zFract="0.34977221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09063"
                           xFract="0.77753185"
                           y3="3.60126"
                           yFract="0.80293504"
                           z3="7.83398"
                           zFract="0.34577986"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.57934"
                           xFract="0.66350382"
                           y3="1.99722"
                           yFract="0.44529912"
                           z3="10.54445"
                           zFract="0.48061718"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="1.99467"
                           xFract="0.20668534"
                           y3="1.61119"
                           yFract="0.35923008"
                           z3="10.27942"
                           zFract="0.47622393"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34694"
                           xFract="0.94484079"
                           y3="4.28171"
                           yFract="0.95464781"
                           z3="8.79309"
                           zFract="0.38623998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06829"
                           xFract="0.13248077"
                           y3="0.66675"
                           yFract="0.14865823"
                           z3="5.3568"
                           zFract="0.24837482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34975"
                           xFract="0.13435134"
                           y3="2.88058"
                           yFract="0.6422526"
                           z3="5.5014"
                           zFract="0.24779764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63897"
                           xFract="0.62923692"
                           y3="0.66883"
                           yFract="0.14912199"
                           z3="5.51828"
                           zFract="0.24856733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93412"
                           xFract="0.63279903"
                           y3="2.89126"
                           yFract="0.64463381"
                           z3="5.7079"
                           zFract="0.25005896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22175"
                           xFract="0.27895401"
                           y3="1.35577"
                           yFract="0.30228177"
                           z3="7.57536"
                           zFract="0.34849995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52952"
                           xFract="0.28293572"
                           y3="3.59639"
                           yFract="0.80184923"
                           z3="7.6822"
                           zFract="0.34602174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8118"
                           xFract="0.77876192"
                           y3="1.36409"
                           yFract="0.30413679"
                           z3="7.75816"
                           zFract="0.34963138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09082"
                           xFract="0.77808391"
                           y3="3.59662"
                           yFract="0.80190051"
                           z3="7.83392"
                           zFract="0.34578423"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.5851"
                           xFract="0.66542037"
                           y3="1.98999"
                           yFract="0.44368713"
                           z3="10.5489"
                           zFract="0.48082245"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.00593"
                           xFract="0.20899439"
                           y3="1.6100"
                           yFract="0.35896475"
                           z3="10.27677"
                           zFract="0.47606848"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34349"
                           xFract="0.94449033"
                           y3="4.27886"
                           yFract="0.95401238"
                           z3="8.7884"
                           zFract="0.38603356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06839"
                           xFract="0.13259672"
                           y3="0.66588"
                           yFract="0.14846426"
                           z3="5.35525"
                           zFract="0.2483029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34911"
                           xFract="0.13429425"
                           y3="2.87998"
                           yFract="0.64211883"
                           z3="5.49895"
                           zFract="0.24768497"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63871"
                           xFract="0.6292644"
                           y3="0.66813"
                           yFract="0.14896591"
                           z3="5.51443"
                           zFract="0.24838772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93253"
                           xFract="0.63261158"
                           y3="2.89018"
                           yFract="0.64439302"
                           z3="5.7044"
                           zFract="0.24990033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22301"
                           xFract="0.2794586"
                           y3="1.35342"
                           yFract="0.30175781"
                           z3="7.5756"
                           zFract="0.34851155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52889"
                           xFract="0.28307159"
                           y3="3.59407"
                           yFract="0.80133196"
                           z3="7.68237"
                           zFract="0.34603545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81423"
                           xFract="0.77970595"
                           y3="1.35982"
                           yFract="0.30318475"
                           z3="7.75592"
                           zFract="0.34952588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09095"
                           xFract="0.77849443"
                           y3="3.59315"
                           yFract="0.80112684"
                           z3="7.83387"
                           zFract="0.3457873"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.5894"
                           xFract="0.66685254"
                           y3="1.98458"
                           yFract="0.44248091"
                           z3="10.55223"
                           zFract="0.48097609"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.01435"
                           xFract="0.21071995"
                           y3="1.60912"
                           yFract="0.35876855"
                           z3="10.2748"
                           zFract="0.47595277"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3409"
                           xFract="0.94422617"
                           y3="4.27673"
                           yFract="0.95353748"
                           z3="8.7849"
                           zFract="0.38587957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06843"
                           xFract="0.1326511"
                           y3="0.66546"
                           yFract="0.14837061"
                           z3="5.35451"
                           zFract="0.24826859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34881"
                           xFract="0.13426735"
                           y3="2.8797"
                           yFract="0.6420564"
                           z3="5.49778"
                           zFract="0.24763114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63859"
                           xFract="0.62927785"
                           y3="0.6678"
                           yFract="0.14889234"
                           z3="5.51259"
                           zFract="0.24830187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93178"
                           xFract="0.63252434"
                           y3="2.88966"
                           yFract="0.64427708"
                           z3="5.70272"
                           zFract="0.24982415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22362"
                           xFract="0.27970093"
                           y3="1.3523"
                           yFract="0.3015081"
                           z3="7.57571"
                           zFract="0.34851685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52859"
                           xFract="0.28313576"
                           y3="3.59297"
                           yFract="0.8010867"
                           z3="7.68245"
                           zFract="0.34604193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81539"
                           xFract="0.78015566"
                           y3="1.35779"
                           yFract="0.30273215"
                           z3="7.75485"
                           zFract="0.34947548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09102"
                           xFract="0.77869232"
                           y3="3.59149"
                           yFract="0.80075672"
                           z3="7.83385"
                           zFract="0.34578892"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.59146"
                           xFract="0.66753733"
                           y3="1.9820"
                           yFract="0.44190568"
                           z3="10.55382"
                           zFract="0.48104942"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.01837"
                           xFract="0.21154378"
                           y3="1.6087"
                           yFract="0.35867491"
                           z3="10.27385"
                           zFract="0.47589708"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33967"
                           xFract="0.94410055"
                           y3="4.27572"
                           yFract="0.95331229"
                           z3="8.78323"
                           zFract="0.38580607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06841"
                           xFract="0.13262169"
                           y3="0.66569"
                           yFract="0.14842189"
                           z3="5.35492"
                           zFract="0.2482876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34898"
                           xFract="0.13428244"
                           y3="2.87986"
                           yFract="0.64209207"
                           z3="5.49843"
                           zFract="0.24766103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63866"
                           xFract="0.62927028"
                           y3="0.66799"
                           yFract="0.1489347"
                           z3="5.51361"
                           zFract="0.24834944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9322"
                           xFract="0.63257333"
                           y3="2.88995"
                           yFract="0.64434173"
                           z3="5.70366"
                           zFract="0.24986678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22328"
                           xFract="0.27956522"
                           y3="1.35293"
                           yFract="0.30164856"
                           z3="7.57565"
                           zFract="0.34851395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52875"
                           xFract="0.28309894"
                           y3="3.59358"
                           yFract="0.80122271"
                           z3="7.68241"
                           zFract="0.34603856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81474"
                           xFract="0.7799045"
                           y3="1.35892"
                           yFract="0.30298409"
                           z3="7.75544"
                           zFract="0.34950328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09098"
                           xFract="0.7785813"
                           y3="3.59242"
                           yFract="0.80096408"
                           z3="7.83386"
                           zFract="0.34578796"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.59031"
                           xFract="0.66715508"
                           y3="1.98344"
                           yFract="0.44222674"
                           z3="10.55294"
                           zFract="0.48100884"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.01613"
                           xFract="0.21108518"
                           y3="1.60893"
                           yFract="0.35872619"
                           z3="10.27438"
                           zFract="0.47592815"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34036"
                           xFract="0.94417175"
                           y3="4.27628"
                           yFract="0.95343714"
                           z3="8.78416"
                           zFract="0.38584699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06877"
                           xFract="0.13283234"
                           y3="0.66442"
                           yFract="0.14813873"
                           z3="5.3542"
                           zFract="0.24825473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34893"
                           xFract="0.13450267"
                           y3="2.87779"
                           yFract="0.64163055"
                           z3="5.49549"
                           zFract="0.24752601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63746"
                           xFract="0.62922931"
                           y3="0.66627"
                           yFract="0.14855121"
                           z3="5.5109"
                           zFract="0.248228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93122"
                           xFract="0.63272261"
                           y3="2.8869"
                           yFract="0.64366171"
                           z3="5.70237"
                           zFract="0.24981387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22504"
                           xFract="0.2803253"
                           y3="1.34915"
                           yFract="0.30080578"
                           z3="7.57645"
                           zFract="0.34855291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53007"
                           xFract="0.2838317"
                           y3="3.58928"
                           yFract="0.80026398"
                           z3="7.68142"
                           zFract="0.34599525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81277"
                           xFract="0.77960916"
                           y3="1.35815"
                           yFract="0.30281241"
                           z3="7.75342"
                           zFract="0.34941501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0899"
                           xFract="0.77870236"
                           y3="3.58945"
                           yFract="0.80030189"
                           z3="7.83355"
                           zFract="0.34578142"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.59731"
                           xFract="0.66872606"
                           y3="1.98148"
                           yFract="0.44178974"
                           z3="10.55506"
                           zFract="0.48109187"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.02178"
                           xFract="0.21249846"
                           y3="1.60604"
                           yFract="0.35808184"
                           z3="10.27247"
                           zFract="0.47582662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33867"
                           xFract="0.94421042"
                           y3="4.27299"
                           yFract="0.95270361"
                           z3="8.78283"
                           zFract="0.38579465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06895"
                           xFract="0.13293933"
                           y3="0.66377"
                           yFract="0.14799381"
                           z3="5.35383"
                           zFract="0.24823785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3489"
                           xFract="0.13461571"
                           y3="2.87672"
                           yFract="0.64139198"
                           z3="5.49398"
                           zFract="0.24745669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63684"
                           xFract="0.62920718"
                           y3="0.66539"
                           yFract="0.148355"
                           z3="5.5095"
                           zFract="0.24816525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93072"
                           xFract="0.63280031"
                           y3="2.88533"
                           yFract="0.64331166"
                           z3="5.70171"
                           zFract="0.24978682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22594"
                           xFract="0.28071587"
                           y3="1.3472"
                           yFract="0.300371"
                           z3="7.57686"
                           zFract="0.3485729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53075"
                           xFract="0.28420861"
                           y3="3.58707"
                           yFract="0.79977124"
                           z3="7.68091"
                           zFract="0.34597294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81175"
                           xFract="0.77945639"
                           y3="1.35775"
                           yFract="0.30272323"
                           z3="7.75238"
                           zFract="0.34936959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08934"
                           xFract="0.77876291"
                           y3="3.58793"
                           yFract="0.79996299"
                           z3="7.83339"
                           zFract="0.34577803"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.60092"
                           xFract="0.66953615"
                           y3="1.98047"
                           yFract="0.44156455"
                           z3="10.55615"
                           zFract="0.48113454"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.02468"
                           xFract="0.21322348"
                           y3="1.60456"
                           yFract="0.35775186"
                           z3="10.27148"
                           zFract="0.47577404"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33781"
                           xFract="0.94423296"
                           y3="4.27129"
                           yFract="0.95232458"
                           z3="8.78214"
                           zFract="0.38576744"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06933"
                           xFract="0.13315718"
                           y3="0.66247"
                           yFract="0.14770396"
                           z3="5.35308"
                           zFract="0.24820357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34885"
                           xFract="0.1348415"
                           y3="2.8746"
                           yFract="0.64091931"
                           z3="5.49096"
                           zFract="0.24731798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63561"
                           xFract="0.62916486"
                           y3="0.66363"
                           yFract="0.1479626"
                           z3="5.50671"
                           zFract="0.24804019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92971"
                           xFract="0.63295267"
                           y3="2.8822"
                           yFract="0.6426138"
                           z3="5.70039"
                           zFract="0.24973272"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22775"
                           xFract="0.28149671"
                           y3="1.34332"
                           yFract="0.29950592"
                           z3="7.57767"
                           zFract="0.34861234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53211"
                           xFract="0.28496355"
                           y3="3.58264"
                           yFract="0.79878353"
                           z3="7.67989"
                           zFract="0.34592832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80972"
                           xFract="0.77915278"
                           y3="1.35695"
                           yFract="0.30254486"
                           z3="7.75029"
                           zFract="0.34927824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08823"
                           xFract="0.77888817"
                           y3="3.58487"
                           yFract="0.79928073"
                           z3="7.83308"
                           zFract="0.34577172"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.60812"
                           xFract="0.67115247"
                           y3="1.97845"
                           yFract="0.44111417"
                           z3="10.55834"
                           zFract="0.48122039"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.03049"
                           xFract="0.21467769"
                           y3="1.60158"
                           yFract="0.35708744"
                           z3="10.26952"
                           zFract="0.47566984"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33607"
                           xFract="0.94427307"
                           y3="4.2679"
                           yFract="0.95156874"
                           z3="8.78076"
                           zFract="0.38571306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06924"
                           xFract="0.13336523"
                           y3="0.66044"
                           yFract="0.14725136"
                           z3="5.35384"
                           zFract="0.24824305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34862"
                           xFract="0.13500027"
                           y3="2.87277"
                           yFract="0.64051129"
                           z3="5.49078"
                           zFract="0.24731321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63474"
                           xFract="0.62933207"
                           y3="0.66061"
                           yFract="0.14728926"
                           z3="5.50643"
                           zFract="0.24803454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92971"
                           xFract="0.63321922"
                           y3="2.8798"
                           yFract="0.6420787"
                           z3="5.70009"
                           zFract="0.24972259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22782"
                           xFract="0.28188342"
                           y3="1.33996"
                           yFract="0.29875678"
                           z3="7.57761"
                           zFract="0.34861493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5312"
                           xFract="0.28505083"
                           y3="3.58027"
                           yFract="0.79825512"
                           z3="7.6786"
                           zFract="0.34587408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80826"
                           xFract="0.7791715"
                           y3="1.35424"
                           yFract="0.30194064"
                           z3="7.74908"
                           zFract="0.34922993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08823"
                           xFract="0.77919692"
                           y3="3.58209"
                           yFract="0.79866091"
                           z3="7.83157"
                           zFract="0.34570517"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.61497"
                           xFract="0.67257006"
                           y3="1.97761"
                           yFract="0.44092689"
                           z3="10.55922"
                           zFract="0.48124352"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.03523"
                           xFract="0.21606609"
                           y3="1.59733"
                           yFract="0.35613986"
                           z3="10.26833"
                           zFract="0.47560716"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33591"
                           xFract="0.94456866"
                           y3="4.26496"
                           yFract="0.95091324"
                           z3="8.77935"
                           zFract="0.38565195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06913"
                           xFract="0.13364383"
                           y3="0.65774"
                           yFract="0.14664937"
                           z3="5.35484"
                           zFract="0.24829503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34832"
                           xFract="0.13521105"
                           y3="2.87035"
                           yFract="0.63997173"
                           z3="5.49054"
                           zFract="0.24730681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63357"
                           xFract="0.62955234"
                           y3="0.65659"
                           yFract="0.14639296"
                           z3="5.50607"
                           zFract="0.24802766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9297"
                           xFract="0.63357269"
                           y3="2.8766"
                           yFract="0.64136523"
                           z3="5.69968"
                           zFract="0.24970863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22791"
                           xFract="0.28239504"
                           y3="1.33551"
                           yFract="0.29776461"
                           z3="7.57754"
                           zFract="0.3486188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52999"
                           xFract="0.28516675"
                           y3="3.57712"
                           yFract="0.7975528"
                           z3="7.67689"
                           zFract="0.34580221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80632"
                           xFract="0.77919626"
                           y3="1.35064"
                           yFract="0.30113799"
                           z3="7.74747"
                           zFract="0.34916563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08823"
                           xFract="0.77960785"
                           y3="3.57839"
                           yFract="0.79783596"
                           z3="7.82956"
                           zFract="0.34561658"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.62408"
                           xFract="0.67445568"
                           y3="1.97649"
                           yFract="0.44067717"
                           z3="10.5604"
                           zFract="0.48127474"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.04155"
                           xFract="0.21791543"
                           y3="1.59168"
                           yFract="0.35488014"
                           z3="10.26675"
                           zFract="0.47552386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3357"
                           xFract="0.94496232"
                           y3="4.26105"
                           yFract="0.95004147"
                           z3="8.77747"
                           zFract="0.38557044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06891"
                           xFract="0.13420104"
                           y3="0.65234"
                           yFract="0.14544538"
                           z3="5.35684"
                           zFract="0.24839898"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34772"
                           xFract="0.1356337"
                           y3="2.8655"
                           yFract="0.63889038"
                           z3="5.49007"
                           zFract="0.24729448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63125"
                           xFract="0.62999676"
                           y3="0.64855"
                           yFract="0.14460037"
                           z3="5.50534"
                           zFract="0.24801336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92968"
                           xFract="0.6342774"
                           y3="2.87022"
                           yFract="0.63994274"
                           z3="5.69886"
                           zFract="0.24968068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22809"
                           xFract="0.28342052"
                           y3="1.32659"
                           yFract="0.29577581"
                           z3="7.57738"
                           zFract="0.34862563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52756"
                           xFract="0.28539665"
                           y3="3.57082"
                           yFract="0.79614815"
                           z3="7.67345"
                           zFract="0.34565754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80243"
                           xFract="0.77924275"
                           y3="1.34345"
                           yFract="0.29953491"
                           z3="7.74425"
                           zFract="0.34903704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08823"
                           xFract="0.7804286"
                           y3="3.5710"
                           yFract="0.79618828"
                           z3="7.82556"
                           zFract="0.34544032"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.64231"
                           xFract="0.67822885"
                           y3="1.97425"
                           yFract="0.44017774"
                           z3="10.56276"
                           zFract="0.48133715"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.05417"
                           xFract="0.22161246"
                           y3="1.58036"
                           yFract="0.35235624"
                           z3="10.26358"
                           zFract="0.47535689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33528"
                           xFract="0.94574852"
                           y3="4.25324"
                           yFract="0.94830016"
                           z3="8.77371"
                           zFract="0.38540741"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06795"
                           xFract="0.1344086"
                           y3="0.6488"
                           yFract="0.14465611"
                           z3="5.3570"
                           zFract="0.24841521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3481"
                           xFract="0.13611365"
                           y3="2.86184"
                           yFract="0.63807434"
                           z3="5.49172"
                           zFract="0.24737729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63133"
                           xFract="0.63042093"
                           y3="0.64487"
                           yFract="0.14377988"
                           z3="5.50637"
                           zFract="0.24806784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92961"
                           xFract="0.63465925"
                           y3="2.86666"
                           yFract="0.63914901"
                           z3="5.6982"
                           zFract="0.24965571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22515"
                           xFract="0.28328305"
                           y3="1.32271"
                           yFract="0.29491073"
                           z3="7.57664"
                           zFract="0.3486057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52514"
                           xFract="0.28527198"
                           y3="3.56773"
                           yFract="0.79545921"
                           z3="7.67218"
                           zFract="0.34560981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80276"
                           xFract="0.77994627"
                           y3="1.33769"
                           yFract="0.29825066"
                           z3="7.74426"
                           zFract="0.34904618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08788"
                           xFract="0.78103064"
                           y3="3.56497"
                           yFract="0.79484384"
                           z3="7.82354"
                           zFract="0.34535616"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.64764"
                           xFract="0.67947697"
                           y3="1.97229"
                           yFract="0.43974074"
                           z3="10.56212"
                           zFract="0.48129487"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.06585"
                           xFract="0.22454581"
                           y3="1.57428"
                           yFract="0.35100064"
                           z3="10.26392"
                           zFract="0.47534937"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3360"
                           xFract="0.9463253"
                           y3="4.2493"
                           yFract="0.9474217"
                           z3="8.7724"
                           zFract="0.38535015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06703"
                           xFract="0.13460391"
                           y3="0.64544"
                           yFract="0.14390696"
                           z3="5.35716"
                           zFract="0.24843102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34846"
                           xFract="0.13656975"
                           y3="2.85836"
                           yFract="0.63729844"
                           z3="5.49329"
                           zFract="0.24745609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63141"
                           xFract="0.63082512"
                           y3="0.64137"
                           yFract="0.14299952"
                           z3="5.50735"
                           zFract="0.24811966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92954"
                           xFract="0.6350211"
                           y3="2.86328"
                           yFract="0.63839541"
                           z3="5.69758"
                           zFract="0.24963232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22236"
                           xFract="0.28315459"
                           y3="1.31901"
                           yFract="0.29408578"
                           z3="7.57594"
                           zFract="0.34858693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52283"
                           xFract="0.28515191"
                           y3="3.56479"
                           yFract="0.79480371"
                           z3="7.67097"
                           zFract="0.34556433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80307"
                           xFract="0.78061482"
                           y3="1.33221"
                           yFract="0.29702884"
                           z3="7.74426"
                           zFract="0.34905443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08754"
                           xFract="0.7816024"
                           y3="3.55923"
                           yFract="0.79356405"
                           z3="7.82163"
                           zFract="0.34527667"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.6527"
                           xFract="0.6806618"
                           y3="1.97043"
                           yFract="0.43932604"
                           z3="10.56151"
                           zFract="0.48125461"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07695"
                           xFract="0.2273337"
                           y3="1.5685"
                           yFract="0.34971194"
                           z3="10.26424"
                           zFract="0.47534208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3367"
                           xFract="0.946876"
                           y3="4.24556"
                           yFract="0.94658783"
                           z3="8.77116"
                           zFract="0.38529591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06723"
                           xFract="0.13456039"
                           y3="0.64618"
                           yFract="0.14407195"
                           z3="5.35712"
                           zFract="0.24842732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34838"
                           xFract="0.13646876"
                           y3="2.85913"
                           yFract="0.63747012"
                           z3="5.49294"
                           zFract="0.24743853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6314"
                           xFract="0.63073767"
                           y3="0.64214"
                           yFract="0.1431712"
                           z3="5.50713"
                           zFract="0.24810803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92955"
                           xFract="0.63493974"
                           y3="2.86403"
                           yFract="0.63856262"
                           z3="5.69771"
                           zFract="0.24963717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22298"
                           xFract="0.28318339"
                           y3="1.31983"
                           yFract="0.2942686"
                           z3="7.57609"
                           zFract="0.34859084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52334"
                           xFract="0.28517832"
                           y3="3.56544"
                           yFract="0.79494863"
                           z3="7.67124"
                           zFract="0.34557451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8030"
                           xFract="0.7804669"
                           y3="1.33342"
                           yFract="0.29729862"
                           z3="7.74426"
                           zFract="0.34905261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08762"
                           xFract="0.78147682"
                           y3="3.5605"
                           yFract="0.79384721"
                           z3="7.82205"
                           zFract="0.34529413"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65159"
                           xFract="0.68040166"
                           y3="1.97084"
                           yFract="0.43941745"
                           z3="10.56164"
                           zFract="0.48126326"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.0745"
                           xFract="0.22671788"
                           y3="1.56978"
                           yFract="0.34999732"
                           z3="10.26417"
                           zFract="0.47534371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33654"
                           xFract="0.94675289"
                           y3="4.24639"
                           yFract="0.94677288"
                           z3="8.77143"
                           zFract="0.38530772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
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                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06746"
                           xFract="0.13451489"
                           y3="0.64699"
                           yFract="0.14425255"
                           z3="5.35709"
                           zFract="0.24842389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3483"
                           xFract="0.13636001"
                           y3="2.85997"
                           yFract="0.63765741"
                           z3="5.49257"
                           zFract="0.24741991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63138"
                           xFract="0.6306394"
                           y3="0.64299"
                           yFract="0.14336071"
                           z3="5.5069"
                           zFract="0.24809582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92957"
                           xFract="0.63485365"
                           y3="2.86484"
                           yFract="0.63874322"
                           z3="5.69787"
                           zFract="0.2496433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22365"
                           xFract="0.28321407"
                           y3="1.32072"
                           yFract="0.29446704"
                           z3="7.57626"
                           zFract="0.34859544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52389"
                           xFract="0.2852058"
                           y3="3.56615"
                           yFract="0.79510693"
                           z3="7.67153"
                           zFract="0.34558541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80292"
                           xFract="0.78030483"
                           y3="1.33474"
                           yFract="0.29759293"
                           z3="7.74426"
                           zFract="0.34905064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0877"
                           xFract="0.78133902"
                           y3="3.56188"
                           yFract="0.79415489"
                           z3="7.82251"
                           zFract="0.34531328"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65037"
                           xFract="0.68011583"
                           y3="1.97129"
                           yFract="0.43951778"
                           z3="10.56179"
                           zFract="0.4812731"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07183"
                           xFract="0.22604732"
                           y3="1.57117"
                           yFract="0.35030724"
                           z3="10.2641"
                           zFract="0.47534579"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33638"
                           xFract="0.946622"
                           y3="4.24729"
                           yFract="0.94697355"
                           z3="8.77173"
                           zFract="0.38532082"/>
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                  <bondArray>
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                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06735"
                           xFract="0.13453805"
                           y3="0.64659"
                           yFract="0.14416337"
                           z3="5.35711"
                           zFract="0.24842581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34834"
                           xFract="0.13641327"
                           y3="2.85956"
                           yFract="0.637566"
                           z3="5.49275"
                           zFract="0.24742897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63139"
                           xFract="0.63068798"
                           y3="0.64257"
                           yFract="0.14326707"
                           z3="5.50701"
                           zFract="0.24810168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92956"
                           xFract="0.63489614"
                           y3="2.86444"
                           yFract="0.63865404"
                           z3="5.69779"
                           zFract="0.24964023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22332"
                           xFract="0.28319914"
                           y3="1.32028"
                           yFract="0.29436894"
                           z3="7.57618"
                           zFract="0.34859335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52362"
                           xFract="0.28519247"
                           y3="3.5658"
                           yFract="0.7950289"
                           z3="7.67139"
                           zFract="0.34558017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80296"
                           xFract="0.78038476"
                           y3="1.33409"
                           yFract="0.29744801"
                           z3="7.74426"
                           zFract="0.34905161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08766"
                           xFract="0.78140681"
                           y3="3.5612"
                           yFract="0.79400328"
                           z3="7.82228"
                           zFract="0.34530369"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65096"
                           xFract="0.68025432"
                           y3="1.97107"
                           yFract="0.43946873"
                           z3="10.56172"
                           zFract="0.48126847"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07314"
                           xFract="0.2263761"
                           y3="1.57049"
                           yFract="0.35015563"
                           z3="10.26413"
                           zFract="0.47534456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33646"
                           xFract="0.94668633"
                           y3="4.24685"
                           yFract="0.94687545"
                           z3="8.77159"
                           zFract="0.38531472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06698"
                           xFract="0.13456203"
                           y3="0.64573"
                           yFract="0.14397162"
                           z3="5.35517"
                           zFract="0.24833685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34908"
                           xFract="0.13676069"
                           y3="2.85772"
                           yFract="0.63715575"
                           z3="5.49293"
                           zFract="0.24743839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63252"
                           xFract="0.63082758"
                           y3="0.64328"
                           yFract="0.14342537"
                           z3="5.50788"
                           zFract="0.24813826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9292"
                           xFract="0.63490095"
                           y3="2.86377"
                           yFract="0.63850466"
                           z3="5.69765"
                           zFract="0.24963579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22182"
                           xFract="0.2829669"
                           y3="1.31976"
                           yFract="0.294253"
                           z3="7.57609"
                           zFract="0.34859431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52453"
                           xFract="0.28562717"
                           y3="3.56347"
                           yFract="0.7945094"
                           z3="7.67183"
                           zFract="0.34560218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80404"
                           xFract="0.78071128"
                           y3="1.33303"
                           yFract="0.29721167"
                           z3="7.74573"
                           zFract="0.34911957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08607"
                           xFract="0.78132043"
                           y3="3.55921"
                           yFract="0.79355959"
                           z3="7.82389"
                           zFract="0.34538751"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65264"
                           xFract="0.68066574"
                           y3="1.97029"
                           yFract="0.43929482"
                           z3="10.56004"
                           zFract="0.48118571"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07429"
                           xFract="0.2268361"
                           y3="1.56835"
                           yFract="0.34967849"
                           z3="10.2650"
                           zFract="0.47538584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33624"
                           xFract="0.94675597"
                           y3="4.24584"
                           yFract="0.94665026"
                           z3="8.77307"
                           zFract="0.38538683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06658"
                           xFract="0.13459021"
                           y3="0.64478"
                           yFract="0.14375981"
                           z3="5.35304"
                           zFract="0.24823916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34989"
                           xFract="0.13714052"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.49313"
                           zFract="0.24744884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63375"
                           xFract="0.63097986"
                           y3="0.64405"
                           yFract="0.14359705"
                           z3="5.50882"
                           zFract="0.24817774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92881"
                           xFract="0.63490774"
                           y3="2.86303"
                           yFract="0.63833967"
                           z3="5.69749"
                           zFract="0.2496306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22017"
                           xFract="0.28271121"
                           y3="1.31919"
                           yFract="0.29412591"
                           z3="7.57599"
                           zFract="0.34859531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52552"
                           xFract="0.28610178"
                           y3="3.56092"
                           yFract="0.79394085"
                           z3="7.67231"
                           zFract="0.34562621"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80522"
                           xFract="0.78106824"
                           y3="1.33187"
                           yFract="0.29695304"
                           z3="7.74733"
                           zFract="0.34919355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08434"
                           xFract="0.78122809"
                           y3="3.55703"
                           yFract="0.79307354"
                           z3="7.82565"
                           zFract="0.34547912"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65448"
                           xFract="0.68111698"
                           y3="1.96943"
                           yFract="0.43910308"
                           z3="10.55819"
                           zFract="0.48109461"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07556"
                           xFract="0.2273404"
                           y3="1.56602"
                           yFract="0.349159"
                           z3="10.26594"
                           zFract="0.47543039"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33601"
                           xFract="0.94683479"
                           y3="4.24473"
                           yFract="0.94640277"
                           z3="8.77469"
                           zFract="0.38546573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06681"
                           xFract="0.13475796"
                           y3="0.64367"
                           yFract="0.14351233"
                           z3="5.3522"
                           zFract="0.24820074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3493"
                           xFract="0.13708643"
                           y3="2.85517"
                           yFract="0.6365872"
                           z3="5.49357"
                           zFract="0.24747219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63466"
                           xFract="0.63122132"
                           y3="0.64346"
                           yFract="0.1434655"
                           z3="5.51062"
                           zFract="0.24826097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92987"
                           xFract="0.6350738"
                           y3="2.86338"
                           yFract="0.6384177"
                           z3="5.69782"
                           zFract="0.24964252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22002"
                           xFract="0.28283215"
                           y3="1.31784"
                           yFract="0.29382491"
                           z3="7.57575"
                           zFract="0.34858668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52494"
                           xFract="0.28617956"
                           y3="3.55921"
                           yFract="0.79355959"
                           z3="7.67326"
                           zFract="0.34567554"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80555"
                           xFract="0.78141525"
                           y3="1.32932"
                           yFract="0.29638449"
                           z3="7.74929"
                           zFract="0.34928927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08459"
                           xFract="0.78125976"
                           y3="3.55718"
                           yFract="0.79310698"
                           z3="7.82792"
                           zFract="0.34558518"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65516"
                           xFract="0.68143503"
                           y3="1.96775"
                           yFract="0.43872851"
                           z3="10.55582"
                           zFract="0.48098371"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.0756"
                           xFract="0.22769354"
                           y3="1.56291"
                           yFract="0.34846559"
                           z3="10.26731"
                           zFract="0.47550006"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33584"
                           xFract="0.94700405"
                           y3="4.24291"
                           yFract="0.94599699"
                           z3="8.77606"
                           zFract="0.38553385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06706"
                           xFract="0.13494289"
                           y3="0.64244"
                           yFract="0.14323809"
                           z3="5.35127"
                           zFract="0.24815823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34863"
                           xFract="0.13702354"
                           y3="2.85457"
                           yFract="0.63645343"
                           z3="5.49406"
                           zFract="0.24749823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63567"
                           xFract="0.63148988"
                           y3="0.6428"
                           yFract="0.14331835"
                           z3="5.51263"
                           zFract="0.24835393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93106"
                           xFract="0.63526054"
                           y3="2.86377"
                           yFract="0.63850466"
                           z3="5.6982"
                           zFract="0.24965635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21985"
                           xFract="0.28296698"
                           y3="1.31633"
                           yFract="0.29348825"
                           z3="7.57548"
                           zFract="0.34857696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5243"
                           xFract="0.28626685"
                           y3="3.55731"
                           yFract="0.79313597"
                           z3="7.67432"
                           zFract="0.34573053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80591"
                           xFract="0.78180248"
                           y3="1.32646"
                           yFract="0.29574683"
                           z3="7.75148"
                           zFract="0.34939626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08487"
                           xFract="0.7812939"
                           y3="3.55736"
                           yFract="0.79314712"
                           z3="7.83046"
                           zFract="0.34570383"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65592"
                           xFract="0.68178965"
                           y3="1.96588"
                           yFract="0.43831157"
                           z3="10.55316"
                           zFract="0.48085922"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07565"
                           xFract="0.2280897"
                           y3="1.55943"
                           yFract="0.34768969"
                           z3="10.26883"
                           zFract="0.4755774"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33565"
                           xFract="0.94719278"
                           y3="4.24088"
                           yFract="0.94554438"
                           z3="8.77759"
                           zFract="0.38560993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06773"
                           xFract="0.13519904"
                           y3="0.6413"
                           yFract="0.14298391"
                           z3="5.35298"
                           zFract="0.24823882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34818"
                           xFract="0.1369532"
                           y3="2.85442"
                           yFract="0.63641998"
                           z3="5.49485"
                           zFract="0.24753703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63637"
                           xFract="0.63169629"
                           y3="0.64216"
                           yFract="0.14317566"
                           z3="5.51358"
                           zFract="0.24839777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93212"
                           xFract="0.63551767"
                           y3="2.8633"
                           yFract="0.63839986"
                           z3="5.70055"
                           zFract="0.24976488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22044"
                           xFract="0.28330539"
                           y3="1.31431"
                           yFract="0.29303787"
                           z3="7.57516"
                           zFract="0.34856354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52388"
                           xFract="0.28639778"
                           y3="3.5554"
                           yFract="0.79271012"
                           z3="7.67454"
                           zFract="0.34574531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8059"
                           xFract="0.78184831"
                           y3="1.32603"
                           yFract="0.29565095"
                           z3="7.75249"
                           zFract="0.34944463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0846"
                           xFract="0.78136943"
                           y3="3.55621"
                           yFract="0.79289071"
                           z3="7.83164"
                           zFract="0.34576217"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.6558"
                           xFract="0.68206743"
                           y3="1.96317"
                           yFract="0.43770735"
                           z3="10.54961"
                           zFract="0.48069671"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07512"
                           xFract="0.22827378"
                           y3="1.55685"
                           yFract="0.34711446"
                           z3="10.27107"
                           zFract="0.47568885"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33614"
                           xFract="0.94764402"
                           y3="4.23767"
                           yFract="0.94482868"
                           z3="8.78034"
                           zFract="0.38574354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06827"
                           xFract="0.13540672"
                           y3="0.64037"
                           yFract="0.14277656"
                           z3="5.35437"
                           zFract="0.24830436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34782"
                           xFract="0.13689693"
                           y3="2.8543"
                           yFract="0.63639323"
                           z3="5.49548"
                           zFract="0.24756797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63693"
                           xFract="0.6318612"
                           y3="0.64165"
                           yFract="0.14306195"
                           z3="5.51434"
                           zFract="0.24843284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93299"
                           xFract="0.63572918"
                           y3="2.86291"
                           yFract="0.63831291"
                           z3="5.70245"
                           zFract="0.2498526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22092"
                           xFract="0.28358033"
                           y3="1.31267"
                           yFract="0.29267221"
                           z3="7.57489"
                           zFract="0.34855217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52353"
                           xFract="0.28650115"
                           y3="3.55386"
                           yFract="0.79236676"
                           z3="7.67472"
                           zFract="0.34575738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80588"
                           xFract="0.7818822"
                           y3="1.32569"
                           yFract="0.29557515"
                           z3="7.7533"
                           zFract="0.34948345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08437"
                           xFract="0.78142825"
                           y3="3.55528"
                           yFract="0.79268336"
                           z3="7.8326"
                           zFract="0.34580965"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.6557"
                           xFract="0.68229243"
                           y3="1.96097"
                           yFract="0.43721684"
                           z3="10.54673"
                           zFract="0.48056489"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07468"
                           xFract="0.22842084"
                           y3="1.55476"
                           yFract="0.34664847"
                           z3="10.27288"
                           zFract="0.47577895"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33654"
                           xFract="0.94801122"
                           y3="4.23506"
                           yFract="0.94424675"
                           z3="8.78258"
                           zFract="0.38585236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06881"
                           xFract="0.13554"
                           y3="0.64011"
                           yFract="0.14271859"
                           z3="5.35613"
                           zFract="0.24838622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34887"
                           xFract="0.13715546"
                           y3="2.8538"
                           yFract="0.63628175"
                           z3="5.49533"
                           zFract="0.24755871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63745"
                           xFract="0.63193063"
                           y3="0.64193"
                           yFract="0.14312438"
                           z3="5.51345"
                           zFract="0.24838891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93263"
                           xFract="0.63585283"
                           y3="2.86117"
                           yFract="0.63792496"
                           z3="5.70306"
                           zFract="0.24988531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22078"
                           xFract="0.28368099"
                           y3="1.31152"
                           yFract="0.29241581"
                           z3="7.57494"
                           zFract="0.34855685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52258"
                           xFract="0.28638524"
                           y3="3.55325"
                           yFract="0.79223075"
                           z3="7.67534"
                           zFract="0.34579037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80599"
                           xFract="0.78208672"
                           y3="1.32404"
                           yFract="0.29520726"
                           z3="7.75465"
                           zFract="0.34954954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08552"
                           xFract="0.7818516"
                           y3="3.55347"
                           yFract="0.79227981"
                           z3="7.83384"
                           zFract="0.34586782"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65507"
                           xFract="0.68245829"
                           y3="1.95838"
                           yFract="0.43663938"
                           z3="10.54478"
                           zFract="0.48047909"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07377"
                           xFract="0.22850479"
                           y3="1.55242"
                           yFract="0.34612675"
                           z3="10.27294"
                           zFract="0.47578831"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33727"
                           xFract="0.94844333"
                           y3="4.23244"
                           yFract="0.9436626"
                           z3="8.7840"
                           zFract="0.38592158"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06956"
                           xFract="0.13572609"
                           y3="0.63974"
                           yFract="0.14263609"
                           z3="5.35859"
                           zFract="0.24850066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35033"
                           xFract="0.13751435"
                           y3="2.85311"
                           yFract="0.63612791"
                           z3="5.49513"
                           zFract="0.24754622"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63817"
                           xFract="0.63202651"
                           y3="0.64232"
                           yFract="0.14321133"
                           z3="5.51221"
                           zFract="0.24832772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93214"
                           xFract="0.63602576"
                           y3="2.85876"
                           yFract="0.63738763"
                           z3="5.70391"
                           zFract="0.24993083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22058"
                           xFract="0.28381891"
                           y3="1.30993"
                           yFract="0.2920613"
                           z3="7.57501"
                           zFract="0.34856338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52126"
                           xFract="0.28622334"
                           y3="3.55241"
                           yFract="0.79204347"
                           z3="7.67621"
                           zFract="0.3458366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80613"
                           xFract="0.78236812"
                           y3="1.32175"
                           yFract="0.29469669"
                           z3="7.75653"
                           zFract="0.3496416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08712"
                           xFract="0.78243969"
                           y3="3.55096"
                           yFract="0.79172018"
                           z3="7.83555"
                           zFract="0.34594802"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65419"
                           xFract="0.68268798"
                           y3="1.95478"
                           yFract="0.43583672"
                           z3="10.54209"
                           zFract="0.48036081"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07251"
                           xFract="0.22862326"
                           y3="1.54916"
                           yFract="0.3453999"
                           z3="10.27302"
                           zFract="0.47580116"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33827"
                           xFract="0.94903982"
                           y3="4.22881"
                           yFract="0.94285326"
                           z3="8.78596"
                           zFract="0.38601717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06976"
                           xFract="0.13577475"
                           y3="0.63965"
                           yFract="0.14261603"
                           z3="5.35905"
                           zFract="0.24852192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35062"
                           xFract="0.13758041"
                           y3="2.85302"
                           yFract="0.63610784"
                           z3="5.49505"
                           zFract="0.24754176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63831"
                           xFract="0.63207468"
                           y3="0.64213"
                           yFract="0.14316897"
                           z3="5.51205"
                           zFract="0.24832008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93213"
                           xFract="0.63607714"
                           y3="2.85828"
                           yFract="0.63728061"
                           z3="5.70417"
                           zFract="0.24994392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22063"
                           xFract="0.28388411"
                           y3="1.30943"
                           yFract="0.29194983"
                           z3="7.57506"
                           zFract="0.34856643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52128"
                           xFract="0.2862683"
                           y3="3.55204"
                           yFract="0.79196097"
                           z3="7.67642"
                           zFract="0.34584706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80607"
                           xFract="0.78242427"
                           y3="1.32114"
                           yFract="0.29456068"
                           z3="7.75704"
                           zFract="0.34966684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08735"
                           xFract="0.78255413"
                           y3="3.55033"
                           yFract="0.79157971"
                           z3="7.83574"
                           zFract="0.34595737"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65376"
                           xFract="0.68275256"
                           y3="1.95345"
                           yFract="0.43554019"
                           z3="10.54127"
                           zFract="0.48032561"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07217"
                           xFract="0.2286586"
                           y3="1.54825"
                           yFract="0.34519701"
                           z3="10.27301"
                           zFract="0.47580319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33848"
                           xFract="0.94918037"
                           y3="4.22791"
                           yFract="0.94265259"
                           z3="8.78653"
                           zFract="0.38604494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07018"
                           xFract="0.13587594"
                           y3="0.63947"
                           yFract="0.1425759"
                           z3="5.35998"
                           zFract="0.24856486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35121"
                           xFract="0.13771558"
                           y3="2.85283"
                           yFract="0.63606548"
                           z3="5.4949"
                           zFract="0.2475333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6386"
                           xFract="0.63217406"
                           y3="0.64174"
                           yFract="0.14308201"
                           z3="5.51173"
                           zFract="0.24830481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93212"
                           xFract="0.63618405"
                           y3="2.8573"
                           yFract="0.63706211"
                           z3="5.70468"
                           zFract="0.24996963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22072"
                           xFract="0.28401479"
                           y3="1.30841"
                           yFract="0.29172241"
                           z3="7.57515"
                           zFract="0.34857212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52131"
                           xFract="0.28635739"
                           y3="3.55129"
                           yFract="0.79179375"
                           z3="7.67684"
                           zFract="0.34586803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80594"
                           xFract="0.78253463"
                           y3="1.31992"
                           yFract="0.29428867"
                           z3="7.75808"
                           zFract="0.34971828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08782"
                           xFract="0.78278826"
                           y3="3.54904"
                           yFract="0.79129209"
                           z3="7.83611"
                           zFract="0.34597561"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65291"
                           xFract="0.68288588"
                           y3="1.95077"
                           yFract="0.43494265"
                           z3="10.53962"
                           zFract="0.48025474"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07148"
                           xFract="0.22872844"
                           y3="1.54642"
                           yFract="0.34478899"
                           z3="10.27297"
                           zFract="0.47580636"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3389"
                           xFract="0.9494626"
                           y3="4.2261"
                           yFract="0.94224904"
                           z3="8.78768"
                           zFract="0.38610098"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07023"
                           xFract="0.1358956"
                           y3="0.63938"
                           yFract="0.14255583"
                           z3="5.35974"
                           zFract="0.24855355"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35108"
                           xFract="0.13768156"
                           y3="2.85291"
                           yFract="0.63608332"
                           z3="5.4949"
                           zFract="0.24753354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63857"
                           xFract="0.63222823"
                           y3="0.6412"
                           yFract="0.14296162"
                           z3="5.51205"
                           zFract="0.24832089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93236"
                           xFract="0.63621379"
                           y3="2.85745"
                           yFract="0.63709555"
                           z3="5.70478"
                           zFract="0.2499734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2209"
                           xFract="0.28408069"
                           y3="1.30813"
                           yFract="0.29165998"
                           z3="7.57517"
                           zFract="0.34857301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52187"
                           xFract="0.28650897"
                           y3="3.5509"
                           yFract="0.7917068"
                           z3="7.67685"
                           zFract="0.34586754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80579"
                           xFract="0.78252784"
                           y3="1.31972"
                           yFract="0.29424408"
                           z3="7.7582"
                           zFract="0.34972471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08758"
                           xFract="0.78275186"
                           y3="3.54895"
                           yFract="0.79127203"
                           z3="7.83573"
                           zFract="0.34595854"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65244"
                           xFract="0.68284943"
                           y3="1.95028"
                           yFract="0.4348334"
                           z3="10.53931"
                           zFract="0.4802423"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07147"
                           xFract="0.22876427"
                           y3="1.54608"
                           yFract="0.34471318"
                           z3="10.27294"
                           zFract="0.47580554"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33883"
                           xFract="0.94946794"
                           y3="4.22593"
                           yFract="0.94221113"
                           z3="8.78785"
                           zFract="0.38610948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07038"
                           xFract="0.13595458"
                           y3="0.63911"
                           yFract="0.14249563"
                           z3="5.35902"
                           zFract="0.24851962"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35069"
                           xFract="0.13757729"
                           y3="2.85317"
                           yFract="0.63614128"
                           z3="5.49488"
                           zFract="0.24753329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63847"
                           xFract="0.63238771"
                           y3="0.63959"
                           yFract="0.14260265"
                           z3="5.5130"
                           zFract="0.24836866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93306"
                           xFract="0.63629914"
                           y3="2.8579"
                           yFract="0.63719588"
                           z3="5.70507"
                           zFract="0.2499843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22144"
                           xFract="0.28427838"
                           y3="1.30729"
                           yFract="0.29147269"
                           z3="7.57525"
                           zFract="0.34857662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52353"
                           xFract="0.28695984"
                           y3="3.54973"
                           yFract="0.79144594"
                           z3="7.67686"
                           zFract="0.34586518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80534"
                           xFract="0.78250859"
                           y3="1.31911"
                           yFract="0.29410807"
                           z3="7.75855"
                           zFract="0.34974353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08683"
                           xFract="0.78263796"
                           y3="3.54867"
                           yFract="0.7912096"
                           z3="7.83457"
                           zFract="0.34590648"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65105"
                           xFract="0.68274619"
                           y3="1.94879"
                           yFract="0.4345012"
                           z3="10.53837"
                           zFract="0.48020447"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07146"
                           xFract="0.22887784"
                           y3="1.54504"
                           yFract="0.34448131"
                           z3="10.27285"
                           zFract="0.47580306"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33864"
                           xFract="0.94948896"
                           y3="4.22541"
                           yFract="0.94209519"
                           z3="8.78836"
                           zFract="0.38613494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07043"
                           xFract="0.13597536"
                           y3="0.63901"
                           yFract="0.14247333"
                           z3="5.35876"
                           zFract="0.24850738"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35055"
                           xFract="0.13753911"
                           y3="2.85327"
                           yFract="0.63616358"
                           z3="5.49487"
                           zFract="0.24753305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63844"
                           xFract="0.63244744"
                           y3="0.6390"
                           yFract="0.1424711"
                           z3="5.51335"
                           zFract="0.24838623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93332"
                           xFract="0.63633052"
                           y3="2.85807"
                           yFract="0.63723379"
                           z3="5.70518"
                           zFract="0.24998845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22164"
                           xFract="0.28435147"
                           y3="1.30698"
                           yFract="0.29140357"
                           z3="7.57528"
                           zFract="0.34857798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52415"
                           xFract="0.28712857"
                           y3="3.54929"
                           yFract="0.79134783"
                           z3="7.67687"
                           zFract="0.34586459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80517"
                           xFract="0.78250016"
                           y3="1.31889"
                           yFract="0.29405902"
                           z3="7.75869"
                           zFract="0.34975099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08656"
                           xFract="0.78259687"
                           y3="3.54857"
                           yFract="0.7911873"
                           z3="7.83414"
                           zFract="0.34588715"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65053"
                           xFract="0.68270674"
                           y3="1.94824"
                           yFract="0.43437857"
                           z3="10.53803"
                           zFract="0.48019086"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07145"
                           xFract="0.22891811"
                           y3="1.54466"
                           yFract="0.34439658"
                           z3="10.27282"
                           zFract="0.47580231"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33857"
                           xFract="0.94949653"
                           y3="4.22522"
                           yFract="0.94205283"
                           z3="8.78855"
                           zFract="0.38614442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07033"
                           xFract="0.13596602"
                           y3="0.63892"
                           yFract="0.14245327"
                           z3="5.35832"
                           zFract="0.24848708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35056"
                           xFract="0.13755882"
                           y3="2.85311"
                           yFract="0.63612791"
                           z3="5.4949"
                           zFract="0.24753471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63841"
                           xFract="0.63247385"
                           y3="0.63871"
                           yFract="0.14240645"
                           z3="5.51366"
                           zFract="0.24840142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93343"
                           xFract="0.63635956"
                           y3="2.8580"
                           yFract="0.63721818"
                           z3="5.70492"
                           zFract="0.24997599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22171"
                           xFract="0.28438722"
                           y3="1.30678"
                           yFract="0.29135898"
                           z3="7.57527"
                           zFract="0.34857764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52437"
                           xFract="0.28719776"
                           y3="3.54905"
                           yFract="0.79129432"
                           z3="7.67685"
                           zFract="0.34586342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80523"
                           xFract="0.78256618"
                           y3="1.3184"
                           yFract="0.29394977"
                           z3="7.75863"
                           zFract="0.3497488"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08667"
                           xFract="0.78262035"
                           y3="3.54855"
                           yFract="0.79118284"
                           z3="7.83388"
                           zFract="0.3458746"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65064"
                           xFract="0.68276577"
                           y3="1.9479"
                           yFract="0.43430276"
                           z3="10.53791"
                           zFract="0.48018545"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07088"
                           xFract="0.22883124"
                           y3="1.54445"
                           yFract="0.34434976"
                           z3="10.27286"
                           zFract="0.47580619"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33846"
                           xFract="0.94950192"
                           y3="4.22498"
                           yFract="0.94199932"
                           z3="8.78818"
                           zFract="0.38612769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07017"
                           xFract="0.13595175"
                           y3="0.63877"
                           yFract="0.14241982"
                           z3="5.35765"
                           zFract="0.2484562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35058"
                           xFract="0.13759045"
                           y3="2.85286"
                           yFract="0.63607217"
                           z3="5.49495"
                           zFract="0.24753742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63835"
                           xFract="0.63250889"
                           y3="0.63829"
                           yFract="0.1423128"
                           z3="5.51413"
                           zFract="0.24842445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93358"
                           xFract="0.63639967"
                           y3="2.8579"
                           yFract="0.63719588"
                           z3="5.70452"
                           zFract="0.24995687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22182"
                           xFract="0.28444291"
                           y3="1.30647"
                           yFract="0.29128987"
                           z3="7.57525"
                           zFract="0.3485769"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52471"
                           xFract="0.28730458"
                           y3="3.54868"
                           yFract="0.79121183"
                           z3="7.67682"
                           zFract="0.34586164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80531"
                           xFract="0.78266383"
                           y3="1.31766"
                           yFract="0.29378478"
                           z3="7.75855"
                           zFract="0.34974604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08685"
                           xFract="0.78265959"
                           y3="3.54851"
                           yFract="0.79117393"
                           z3="7.83348"
                           zFract="0.34585529"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65081"
                           xFract="0.68285639"
                           y3="1.94738"
                           yFract="0.43418682"
                           z3="10.53772"
                           zFract="0.48017687"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.07001"
                           xFract="0.22869858"
                           y3="1.54413"
                           yFract="0.34427841"
                           z3="10.27292"
                           zFract="0.47581206"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33828"
                           xFract="0.9495071"
                           y3="4.22462"
                           yFract="0.94191906"
                           z3="8.78762"
                           zFract="0.38610241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06987"
                           xFract="0.13592485"
                           y3="0.63849"
                           yFract="0.1423574"
                           z3="5.35631"
                           zFract="0.24839435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35061"
                           xFract="0.13764956"
                           y3="2.85238"
                           yFract="0.63596515"
                           z3="5.49504"
                           zFract="0.24754238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63825"
                           xFract="0.63258396"
                           y3="0.63744"
                           yFract="0.14212329"
                           z3="5.51506"
                           zFract="0.24847001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9339"
                           xFract="0.63648375"
                           y3="2.8577"
                           yFract="0.63715129"
                           z3="5.70373"
                           zFract="0.24991903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22205"
                           xFract="0.28455513"
                           y3="1.30586"
                           yFract="0.29115386"
                           z3="7.57521"
                           zFract="0.34857537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52538"
                           xFract="0.2875163"
                           y3="3.54794"
                           yFract="0.79104684"
                           z3="7.67676"
                           zFract="0.34585811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80548"
                           xFract="0.78285996"
                           y3="1.31619"
                           yFract="0.29345703"
                           z3="7.75839"
                           zFract="0.34974046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08721"
                           xFract="0.78273919"
                           y3="3.54842"
                           yFract="0.79115386"
                           z3="7.83269"
                           zFract="0.34581716"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65116"
                           xFract="0.68304067"
                           y3="1.94633"
                           yFract="0.43395271"
                           z3="10.53736"
                           zFract="0.48016064"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.06828"
                           xFract="0.22843409"
                           y3="1.5435"
                           yFract="0.34413795"
                           z3="10.27303"
                           zFract="0.47582329"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33792"
                           xFract="0.94951747"
                           y3="4.2239"
                           yFract="0.94175853"
                           z3="8.7865"
                           zFract="0.38605184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07005"
                           xFract="0.13594076"
                           y3="0.63866"
                           yFract="0.1423953"
                           z3="5.35711"
                           zFract="0.24843127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35059"
                           xFract="0.13761348"
                           y3="2.85267"
                           yFract="0.63602981"
                           z3="5.49499"
                           zFract="0.2475396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63831"
                           xFract="0.63253892"
                           y3="0.63795"
                           yFract="0.142237"
                           z3="5.5145"
                           zFract="0.24844258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93371"
                           xFract="0.63643369"
                           y3="2.85782"
                           yFract="0.63717805"
                           z3="5.7042"
                           zFract="0.24994154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22191"
                           xFract="0.28448697"
                           y3="1.30623"
                           yFract="0.29123635"
                           z3="7.57523"
                           zFract="0.3485761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52497"
                           xFract="0.28738817"
                           y3="3.54838"
                           yFract="0.79114494"
                           z3="7.6768"
                           zFract="0.34586045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80538"
                           xFract="0.78274289"
                           y3="1.31707"
                           yFract="0.29365324"
                           z3="7.75849"
                           zFract="0.34974399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0870"
                           xFract="0.78269304"
                           y3="3.54847"
                           yFract="0.79116501"
                           z3="7.83316"
                           zFract="0.34583984"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65095"
                           xFract="0.6829301"
                           y3="1.94696"
                           yFract="0.43409318"
                           z3="10.53758"
                           zFract="0.48017057"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.06931"
                           xFract="0.22859102"
                           y3="1.54388"
                           yFract="0.34422267"
                           z3="10.27296"
                           zFract="0.47581639"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33813"
                           xFract="0.94951031"
                           y3="4.22433"
                           yFract="0.9418544"
                           z3="8.78717"
                           zFract="0.38608211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06984"
                           xFract="0.13592793"
                           y3="0.63841"
                           yFract="0.14233956"
                           z3="5.35664"
                           zFract="0.24841013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35079"
                           xFract="0.13770546"
                           y3="2.85219"
                           yFract="0.63592278"
                           z3="5.49503"
                           zFract="0.24754171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63824"
                           xFract="0.63252539"
                           y3="0.63795"
                           yFract="0.142237"
                           z3="5.51456"
                           zFract="0.24844561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93358"
                           xFract="0.63645409"
                           y3="2.85741"
                           yFract="0.63708663"
                           z3="5.70369"
                           zFract="0.24991855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22186"
                           xFract="0.28450507"
                           y3="1.30598"
                           yFract="0.29118062"
                           z3="7.57516"
                           zFract="0.34857336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52507"
                           xFract="0.28744748"
                           y3="3.54802"
                           yFract="0.79106468"
                           z3="7.67659"
                           zFract="0.34585086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8057"
                           xFract="0.78286251"
                           y3="1.31655"
                           yFract="0.2935373"
                           z3="7.75816"
                           zFract="0.34972838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08719"
                           xFract="0.78278086"
                           y3="3.54801"
                           yFract="0.79106245"
                           z3="7.83284"
                           zFract="0.34582497"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.65062"
                           xFract="0.68293738"
                           y3="1.94632"
                           yFract="0.43395049"
                           z3="10.53739"
                           zFract="0.48016363"/>
                     <atom elementType="Br"
                           id="a18"
                           x3="2.06931"
                           xFract="0.22860434"
                           y3="1.54376"
                           yFract="0.34419592"
                           z3="10.27319"
                           zFract="0.47582743"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33805"
                           xFract="0.94955926"
                           y3="4.22375"
                           yFract="0.94172508"
                           z3="8.7864"
                           zFract="0.386047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu16">
                     <atomArray count="1 2 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1176.5440000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-25.78358974</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-25.80099508</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-25.78939152</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8918</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2711515E-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="1.06984"
                        xFract="0.13592793"
                        y3="0.63841"
                        yFract="0.14233956"
                        z3="5.35664"
                        zFract="0.24841013"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35079"
                        xFract="0.13770546"
                        y3="2.85219"
                        yFract="0.63592278"
                        z3="5.49503"
                        zFract="0.24754171"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63824"
                        xFract="0.63252539"
                        y3="0.63795"
                        yFract="0.142237"
                        z3="5.51456"
                        zFract="0.24844561"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93358"
                        xFract="0.63645409"
                        y3="2.85741"
                        yFract="0.63708663"
                        z3="5.70369"
                        zFract="0.24991855"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22186"
                        xFract="0.28450507"
                        y3="1.30598"
                        yFract="0.29118062"
                        z3="7.57516"
                        zFract="0.34857336"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52507"
                        xFract="0.28744748"
                        y3="3.54802"
                        yFract="0.79106468"
                        z3="7.67659"
                        zFract="0.34585086"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.8057"
                        xFract="0.78286251"
                        y3="1.31655"
                        yFract="0.2935373"
                        z3="7.75816"
                        zFract="0.34972838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08719"
                        xFract="0.78278086"
                        y3="3.54801"
                        yFract="0.79106245"
                        z3="7.83284"
                        zFract="0.34582497"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.65062"
                        xFract="0.68293738"
                        y3="1.94632"
                        yFract="0.43395049"
                        z3="10.53739"
                        zFract="0.48016363"/>
                  <atom elementType="Br"
                        id="a18"
                        x3="2.06931"
                        xFract="0.22860434"
                        y3="1.54376"
                        yFract="0.34419592"
                        z3="10.27319"
                        zFract="0.47582743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.33805"
                        xFract="0.94955926"
                        y3="4.22375"
                        yFract="0.94172508"
                        z3="8.7864"
                        zFract="0.386047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="HBr2Cu16">
                  <atomArray count="1 2 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1176.5440000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
